tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate

C46H68N6O7 — CID 160578774

IUPACtert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(N)cc1.CC(C)(C)OC(=O)N1CCCCC1c1ccc(N)cc1.CC(C)(C)OC(=O)N1CCOC(c2ccc(N)cc2)C1
InChIInChI=1S/C16H24N2O2.C15H22N2O3.C15H22N2O2/c1-16(2,3)20-15(19)18-11-5-4-6-14(18)12-7-9-13(17)10-8-12;1-15(2,3)20-14(18)17-8-9-19-13(10-17)11-4-6-12(16)7-5-11;1-15(2,3)19-14(18)17-10-4-5-13(17)11-6-8-12(16)9-7-11/h7-10,14H,4-6,11,17H2,1-3H3;4-7,13H,8-10,16H2,1-3H3;6-9,13H,4-5,10,16H2,1-3H3
InChIKeyRBMPCZWWONVGSO-UHFFFAOYSA-N
MW817.08 g/mol
LogP9.65
Rot. Bonds3

About tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate (PubChem CID 160578774) has the molecular formula C46H68N6O7 and a molecular weight of 817.08 g/mol. Its IUPAC name is tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate
PubChem CID160578774
Molecular FormulaC46H68N6O7
Molecular Weight817.08 g/mol
Exact Mass816.51
IUPAC Nametert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(N)cc1.CC(C)(C)OC(=O)N1CCCCC1c1ccc(N)cc1.CC(C)(C)OC(=O)N1CCOC(c2ccc(N)cc2)C1
InChIInChI=1S/C16H24N2O2.C15H22N2O3.C15H22N2O2/c1-16(2,3)20-15(19)18-11-5-4-6-14(18)12-7-9-13(17)10-8-12;1-15(2,3)20-14(18)17-8-9-19-13(10-17)11-4-6-12(16)7-5-11;1-15(2,3)19-14(18)17-10-4-5-13(17)11-6-8-12(16)9-7-11/h7-10,14H,4-6,11,17H2,1-3H3;4-7,13H,8-10,16H2,1-3H3;6-9,13H,4-5,10,16H2,1-3H3
InChIKeyRBMPCZWWONVGSO-UHFFFAOYSA-N
XLogP9.65
TPSA175.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
tert-butyl (2R)-2-[4-(nitrosomethyl)phenyl]morpholine-4-carboxylate
CID 123673146
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl 2-(4-fluoro-3-hydroxyphenyl)morpholine-4-carboxylate
CID 171653389

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate (CID 160578774) is tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(N)cc1.CC(C)(C)OC(=O)N1CCCCC1c1ccc(N)cc1.CC(C)(C)OC(=O)N1CCOC(c2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate?
The InChIKey is RBMPCZWWONVGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.C15H22N2O3.C15H22N2O2/c1-16(2,3)20-15(19)18-11-5-4-6-14(18)12-7-9-13(17)10-8-12;1-15(2,3)20-14(18)17-8-9-19-13(10-17)11-4-6-12(16)7-5-11;1-15(2,3)19-14(18)17-10-4-5-13(17)11-6-8-12(16)9-7-11/h7-10,14H,4-6,11,17H2,1-3H3;4-7,13H,8-10,16H2,1-3H3;6-9,13H,4-5,10,16H2,1-3H3.
What are the key properties of tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate has a molecular weight of 817.08 g/mol, XLogP of 9.65, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-aminophenyl)morpholine-4-carboxylate;tert-butyl 2-(4-aminophenyl)piperidine-1-carboxylate;tert-butyl 2-(4-aminophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 160578774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).