N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide

C20H23ClN2O — CID 146098682

IUPACN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClN2O/c1-15(21)20(24)22-19-14-23(12-16-8-4-2-5-9-16)13-18(19)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,22,24)/t15?,18-,19+/m0/s1
InChIKeyFQKNJOLJIIOFPQ-AOWWOYQVSA-N
MW342.87 g/mol
LogP3.40
Rot. Bonds5

About N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide

N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide (PubChem CID 146098682) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
PubChem CID146098682
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC NameN-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
SMILESCC(Cl)C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H23ClN2O/c1-15(21)20(24)22-19-14-23(12-16-8-4-2-5-9-16)13-18(19)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,22,24)/t15?,18-,19+/m0/s1
InChIKeyFQKNJOLJIIOFPQ-AOWWOYQVSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.40
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

1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
(3S,4R)-1-benzyl-N-methyl-4-phenylpyrrolidin-3-amine
CID 59840122
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 100745479
(3S,4R)-N,1-dibenzyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 73350587
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide
CID 119038044
4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 122033996
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide (CID 146098682) is N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide is CC(Cl)C(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide?
The InChIKey is FQKNJOLJIIOFPQ-AOWWOYQVSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-15(21)20(24)22-19-14-23(12-16-8-4-2-5-9-16)13-18(19)17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,22,24)/t15?,18-,19+/m0/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide?
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide has a molecular weight of 342.87 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide is sourced from PubChem (CID 146098682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).