[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone

C19H21NO — CID 69456850

IUPAC[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H21NO/c1-15-12-20(13-16-8-4-2-5-9-16)14-18(15)19(21)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3/t15-,18-/m1/s1
InChIKeyPPIABPBQAHLDOW-CRAIPNDOSA-N
MW279.38 g/mol
LogP3.64
Rot. Bonds4

About [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone

[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone (PubChem CID 69456850) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
PubChem CID69456850
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H21NO/c1-15-12-20(13-16-8-4-2-5-9-16)14-18(15)19(21)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3/t15-,18-/m1/s1
InChIKeyPPIABPBQAHLDOW-CRAIPNDOSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
(3R,4R)-4-benzoyl-1-benzyl-N-ethylpyrrolidine-3-carboxamide
CID 92592724
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
1-benzyl-N,N-diethyl-4-methylpyrrolidine-3-carboxamide
CID 18723473
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
1-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 87170150
(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 66828753
(1-benzyl-4-methylpyrrolidin-3-yl)-(4-methoxypiperazin-1-yl)methanone
CID 166256709
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086271

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone (CID 69456850) is [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone is C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone?
The InChIKey is PPIABPBQAHLDOW-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H21NO/c1-15-12-20(13-16-8-4-2-5-9-16)14-18(15)19(21)17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3/t15-,18-/m1/s1.
What are the key properties of [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone?
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone has a molecular weight of 279.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 69456850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).