[(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone

C16H23N3O2 — CID 123654697

IUPAC[(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESCOc1ccc(N)c(NC[C@]2(C(=O)C3CC3)CCNC2)c1
InChIInChI=1S/C16H23N3O2/c1-21-12-4-5-13(17)14(8-12)19-10-16(6-7-18-9-16)15(20)11-2-3-11/h4-5,8,11,18-19H,2-3,6-7,9-10,17H2,1H3/t16-/m0/s1
InChIKeyCAIKDDPCRKRHLO-INIZCTEOSA-N
MW289.38 g/mol
LogP1.65
Rot. Bonds6

About [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone

[(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone (PubChem CID 123654697) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone
PubChem CID123654697
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone
SMILESCOc1ccc(N)c(NC[C@]2(C(=O)C3CC3)CCNC2)c1
InChIInChI=1S/C16H23N3O2/c1-21-12-4-5-13(17)14(8-12)19-10-16(6-7-18-9-16)15(20)11-2-3-11/h4-5,8,11,18-19H,2-3,6-7,9-10,17H2,1H3/t16-/m0/s1
InChIKeyCAIKDDPCRKRHLO-INIZCTEOSA-N
XLogP1.65
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-5-methoxyanilino)methyl]cyclohexane-1-carboxylic acid
CID 88995988
[1-[(2-amino-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 103965437
N-(2,4-dimethoxyphenyl)-3-propylpyrrolidine-3-carboxamide
CID 63141186
2-(2-amino-5-methoxyanilino)-1-pyrrolidin-1-ylethanone
CID 113405856
N-(2-amino-5-methoxyphenyl)cyclobutanecarboxamide;hydrochloride
CID 119421373
3-ethyl-N-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 63140483
2-(2-amino-5-methoxyanilino)ethyl carbamate
CID 83202729
2-(2-amino-5-methoxyanilino)ethylurea
CID 83116899
3-ethyl-N-(4-methoxy-2-nitrophenyl)pyrrolidine-3-carboxamide
CID 63139072
N-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119673811
N-(2-amino-5-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide;hydrochloride
CID 119421357
3-ethyl-N-(4-methoxy-2-methylphenyl)piperidine-3-carboxamide
CID 63132813

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The IUPAC name of [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone (CID 123654697) is [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone is COc1ccc(N)c(NC[C@]2(C(=O)C3CC3)CCNC2)c1.
What is the InChIKey of [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
The InChIKey is CAIKDDPCRKRHLO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-21-12-4-5-13(17)14(8-12)19-10-16(6-7-18-9-16)15(20)11-2-3-11/h4-5,8,11,18-19H,2-3,6-7,9-10,17H2,1H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone?
[(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone has a molecular weight of 289.38 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(2-amino-5-methoxyanilino)methyl]pyrrolidin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 123654697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).