tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate

C38H59N5O5 — CID 162014833

IUPACtert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2ccccc2N)C1.CCCCC(=O)Nc1ccccc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33N3O3.C17H26N2O2/c1-5-6-13-19(25)23-18-12-8-7-11-17(18)22-16-10-9-14-24(15-16)20(26)27-21(2,3)4;1-17(2,3)21-16(20)19-10-6-7-13(12-19)11-14-8-4-5-9-15(14)18/h7-8,11-12,16,22H,5-6,9-10,13-15H2,1-4H3,(H,23,25);4-5,8-9,13H,6-7,10-12,18H2,1-3H3/t;13-/m.0/s1
InChIKeyYTYSJUVEAIVKAZ-RSJBZBQMSA-N
MW665.92 g/mol
LogP8.09
Rot. Bonds8

About tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate (PubChem CID 162014833) has the molecular formula C38H59N5O5 and a molecular weight of 665.92 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate
PubChem CID162014833
Molecular FormulaC38H59N5O5
Molecular Weight665.92 g/mol
Exact Mass665.45
IUPAC Nametert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Cc2ccccc2N)C1.CCCCC(=O)Nc1ccccc1NC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H33N3O3.C17H26N2O2/c1-5-6-13-19(25)23-18-12-8-7-11-17(18)22-16-10-9-14-24(15-16)20(26)27-21(2,3)4;1-17(2,3)21-16(20)19-10-6-7-13(12-19)11-14-8-4-5-9-15(14)18/h7-8,11-12,16,22H,5-6,9-10,13-15H2,1-4H3,(H,23,25);4-5,8-9,13H,6-7,10-12,18H2,1-3H3/t;13-/m.0/s1
InChIKeyYTYSJUVEAIVKAZ-RSJBZBQMSA-N
XLogP8.09
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.92
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 130474740
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-[(3-aminoquinolin-4-yl)amino]piperidine-1-carboxylate
CID 71212336
tert-butyl 3-[[2-(2-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 24512754
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate (CID 162014833) is tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ccccc2N)C1.CCCCC(=O)Nc1ccccc1NC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate?
The InChIKey is YTYSJUVEAIVKAZ-RSJBZBQMSA-N. The full InChI is InChI=1S/C21H33N3O3.C17H26N2O2/c1-5-6-13-19(25)23-18-12-8-7-11-17(18)22-16-10-9-14-24(15-16)20(26)27-21(2,3)4;1-17(2,3)21-16(20)19-10-6-7-13(12-19)11-14-8-4-5-9-15(14)18/h7-8,11-12,16,22H,5-6,9-10,13-15H2,1-4H3,(H,23,25);4-5,8-9,13H,6-7,10-12,18H2,1-3H3/t;13-/m.0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate has a molecular weight of 665.92 g/mol, XLogP of 8.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-aminophenyl)methyl]piperidine-1-carboxylate;tert-butyl 3-[2-(pentanoylamino)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 162014833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).