(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile

C17H24ClN3O — CID 145446747

IUPAC(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
SMILESCC(C)C#N.C[C@@H](N)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O.C4H7N/c1-9(15)13(17)16-7-3-6-12(16)10-4-2-5-11(14)8-10;1-4(2)3-5/h2,4-5,8-9,12H,3,6-7,15H2,1H3;4H,1-2H3/t9-,12?;/m1./s1
InChIKeyFDNIQXYBIKUEGW-SWHRJYHISA-N
MW321.85 g/mol
LogP3.52
Rot. Bonds2

About (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile

(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile (PubChem CID 145446747) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
PubChem CID145446747
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
SMILESCC(C)C#N.C[C@@H](N)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O.C4H7N/c1-9(15)13(17)16-7-3-6-12(16)10-4-2-5-11(14)8-10;1-4(2)3-5/h2,4-5,8-9,12H,3,6-7,15H2,1H3;4H,1-2H3/t9-,12?;/m1./s1
InChIKeyFDNIQXYBIKUEGW-SWHRJYHISA-N
XLogP3.52
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
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3-amino-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-4-oxobutanamide
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3-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 106112107
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 134199879
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
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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
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile?
The IUPAC name of (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile (CID 145446747) is (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile.
What is the SMILES notation for (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile?
The canonical SMILES for (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile is CC(C)C#N.C[C@@H](N)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile?
The InChIKey is FDNIQXYBIKUEGW-SWHRJYHISA-N. The full InChI is InChI=1S/C13H17ClN2O.C4H7N/c1-9(15)13(17)16-7-3-6-12(16)10-4-2-5-11(14)8-10;1-4(2)3-5/h2,4-5,8-9,12H,3,6-7,15H2,1H3;4H,1-2H3/t9-,12?;/m1./s1.
What are the key properties of (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile?
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile has a molecular weight of 321.85 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile is sourced from PubChem (CID 145446747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).