2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one

C15H21ClN2O — CID 54872576

IUPAC2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-10(2)14(17)15(19)18-8-4-7-13(18)11-5-3-6-12(16)9-11/h3,5-6,9-10,13-14H,4,7-8,17H2,1-2H3
InChIKeyOVIKBICEJSTPHS-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.99
Rot. Bonds3

About 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 54872576) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID54872576
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O/c1-10(2)14(17)15(19)18-8-4-7-13(18)11-5-3-6-12(16)9-11/h3,5-6,9-10,13-14H,4,7-8,17H2,1-2H3
InChIKeyOVIKBICEJSTPHS-UHFFFAOYSA-N
XLogP2.99
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747
3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
CID 60947054
3-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 106112107
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
2-amino-1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872447
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 60938999
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 115452869
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one (CID 54872576) is 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(N)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is OVIKBICEJSTPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-10(2)14(17)15(19)18-8-4-7-13(18)11-5-3-6-12(16)9-11/h3,5-6,9-10,13-14H,4,7-8,17H2,1-2H3.
What are the key properties of 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one?
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 280.80 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 54872576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).