3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide

C71H89N9O11 — CID 158799984

IUPAC3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)NC2CC(Oc3cccnc3)C2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(OC2CC(N)C2)c1.O=C(NC1CC(Oc2cccnc2)C1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H31N3O4.C20H23N3O2.C16H21NO4.C10H14N2O/c1-25(2,3)32-24(30)28-15-21(17-8-5-4-6-9-17)22(16-28)23(29)27-18-12-20(13-18)31-19-10-7-11-26-14-19;24-20(19-13-22-12-18(19)14-5-2-1-3-6-14)23-15-9-17(10-15)25-16-7-4-8-21-11-16;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;11-7-2-1-3-9(4-7)13-10-5-8(12)6-10/h4-11,14,18,20-22H,12-13,15-16H2,1-3H3,(H,27,29);1-8,11,15,17-19,22H,9-10,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-4,8,10H,5-6,11-12H2/t18?,20?,21-,22+;15?,17?,18-,19+;12-,13+;/m000./s1
InChIKeyITIZZFXKVSMOHZ-HGFFUNRLSA-N
MW1244.54 g/mol
LogP9.73
Rot. Bonds14

About 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide

3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide (PubChem CID 158799984) has the molecular formula C71H89N9O11 and a molecular weight of 1244.54 g/mol. Its IUPAC name is 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide
PubChem CID158799984
Molecular FormulaC71H89N9O11
Molecular Weight1244.54 g/mol
Exact Mass1243.67
IUPAC Name3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)NC2CC(Oc3cccnc3)C2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(OC2CC(N)C2)c1.O=C(NC1CC(Oc2cccnc2)C1)[C@@H]1CNC[C@H]1c1ccccc1
InChIInChI=1S/C25H31N3O4.C20H23N3O2.C16H21NO4.C10H14N2O/c1-25(2,3)32-24(30)28-15-21(17-8-5-4-6-9-17)22(16-28)23(29)27-18-12-20(13-18)31-19-10-7-11-26-14-19;24-20(19-13-22-12-18(19)14-5-2-1-3-6-14)23-15-9-17(10-15)25-16-7-4-8-21-11-16;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;11-7-2-1-3-9(4-7)13-10-5-8(12)6-10/h4-11,14,18,20-22H,12-13,15-16H2,1-3H3,(H,27,29);1-8,11,15,17-19,22H,9-10,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-4,8,10H,5-6,11-12H2/t18?,20?,21-,22+;15?,17?,18-,19+;12-,13+;/m000./s1
InChIKeyITIZZFXKVSMOHZ-HGFFUNRLSA-N
XLogP9.73
TPSA272.12 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001244.54
LogP ≤ 59.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(S)-2-((S)-3-acetamido-3-((R)-sec-butyl)-2-oxopyrrolidin-1-yl)-N-((1S,2S)-1-((2R,4R)-1-benzhydryl-4-(pyridin-3-yloxy)pyrrolidin-2-yl)-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl)-4-phenylbutanamide
CID 69194289
2-[3-acetamido-3-[(2R)-butan-2-yl]-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-1-[(2R,4R)-1-benzhydryl-4-pyridin-3-yloxypyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-4-phenylbutanamide
CID 69194296
tert-butyl (3S,4R)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;methane;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3R,4S)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline
CID 157940450
tert-butyl (3R,4S)-3-phenyl-4-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrrolidine-3-carboxamide;3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]aniline
CID 159680501
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 156839408
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-2-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-2-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-2-yloxyaniline
CID 157097500
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;methane;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-3-yloxyaniline
CID 157195807
2-(4-butoxyphenyl)propanoic acid;dodecane;2-(4-dodecoxyphenyl)-N-(4-methylphenyl)propanamide;2-(4-ethoxycyclohexyl)propanoic acid;5-ethoxy-2-ethylpyridine;2-(4-ethoxyphenyl)propanoic acid;1-ethyl-4-methylbenzene;N-ethyl-2-methylpropanamide;2-ethyl-4-methylpyridine;N-ethyl-2-phenylpropanamide;N-ethylpropanamide;3-methyl-1-(4-methylphenyl)pyrrolidin-2-one;N-(4-methylphenyl)-2-phenylpropanamide;N-(4-methylphenyl)propanamide;2-phenyl-N-(1-phenylethyl)propanamide;2-(4-undecoxyphenyl)propanoic acid
CID 157596693
tert-butyl (3R,4S)-3-phenyl-4-[(4-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(4-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;4-pyridin-3-yloxyaniline
CID 159012918
tert-butyl (3R,4S)-3-phenyl-4-[(2-pyridin-3-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-3-carboxamide;2-pyridin-3-yloxyaniline
CID 159147456
tert-butyl (3S,4R)-3-[[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate;dichloromethane;3-[(6-fluoro-3-pyridinyl)oxy]cyclobutan-1-amine;(3S,4R)-N-[3-[(6-fluoro-3-pyridinyl)oxy]cyclobutyl]-4-phenylpyrrolidine-3-carboxamide;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 159440143
tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-4-yloxyphenyl)pyrrolidine-3-carboxamide;3-pyridin-4-yloxyaniline
CID 159444744

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide (CID 158799984) is 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide is CC(C)(C)OC(=O)N1C[C@@H](C(=O)NC2CC(Oc3cccnc3)C2)[C@H](c2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(OC2CC(N)C2)c1.O=C(NC1CC(Oc2cccnc2)C1)[C@@H]1CNC[C@H]1c1ccccc1.
What is the InChIKey of 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide?
The InChIKey is ITIZZFXKVSMOHZ-HGFFUNRLSA-N. The full InChI is InChI=1S/C25H31N3O4.C20H23N3O2.C16H21NO4.C10H14N2O/c1-25(2,3)32-24(30)28-15-21(17-8-5-4-6-9-17)22(16-28)23(29)27-18-12-20(13-18)31-19-10-7-11-26-14-19;24-20(19-13-22-12-18(19)14-5-2-1-3-6-14)23-15-9-17(10-15)25-16-7-4-8-21-11-16;1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11;11-7-2-1-3-9(4-7)13-10-5-8(12)6-10/h4-11,14,18,20-22H,12-13,15-16H2,1-3H3,(H,27,29);1-8,11,15,17-19,22H,9-10,12-13H2,(H,23,24);4-8,12-13H,9-10H2,1-3H3,(H,18,19);1-4,8,10H,5-6,11-12H2/t18?,20?,21-,22+;15?,17?,18-,19+;12-,13+;/m000./s1.
What are the key properties of 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide?
3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide has a molecular weight of 1244.54 g/mol, XLogP of 9.73, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclobutyl)oxyaniline;tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-3-yloxycyclobutyl)carbamoyl]pyrrolidine-1-carboxylate;(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-3-carboxylic acid;(3S,4R)-4-phenyl-N-(3-pyridin-3-yloxycyclobutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 158799984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).