N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide

C18H19ClN2O — CID 101077011

IUPACN-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CN(Cc2ccccc2)C[C@@H]1Cl)c1ccccc1
InChIInChI=1S/C18H19ClN2O/c19-16-12-21(11-14-7-3-1-4-8-14)13-17(16)20-18(22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,22)/t16-,17-/m0/s1
InChIKeyLVZNGIFGIHDHKF-IRXDYDNUSA-N
MW314.82 g/mol
LogP2.91
Rot. Bonds4

About N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide

N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide (PubChem CID 101077011) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide
PubChem CID101077011
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC NameN-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CN(Cc2ccccc2)C[C@@H]1Cl)c1ccccc1
InChIInChI=1S/C18H19ClN2O/c19-16-12-21(11-14-7-3-1-4-8-14)13-17(16)20-18(22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,22)/t16-,17-/m0/s1
InChIKeyLVZNGIFGIHDHKF-IRXDYDNUSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 100745479
N-[1-benzyl-4-(2,2-dimethylpropanoylamino)pyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 53431992
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
N-[(3S,4R)-4-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
CID 110202536
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 110202444
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
N-[1-[(2,6-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
CID 171142642

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide (CID 101077011) is N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide is O=C(N[C@H]1CN(Cc2ccccc2)C[C@@H]1Cl)c1ccccc1.
What is the InChIKey of N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide?
The InChIKey is LVZNGIFGIHDHKF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-16-12-21(11-14-7-3-1-4-8-14)13-17(16)20-18(22)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide?
N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide has a molecular weight of 314.82 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-benzyl-4-chloropyrrolidin-3-yl]benzamide is sourced from PubChem (CID 101077011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).