1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone

C19H20ClNO — CID 123493883

IUPAC1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO/c1-14(22)19(11-15-5-3-2-4-6-15)13-21-12-18(19)16-7-9-17(20)10-8-16/h2-10,18,21H,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyAZRQVJLQDRSSCJ-RBUKOAKNSA-N
MW313.83 g/mol
LogP3.84
Rot. Bonds4

About 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone

1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone (PubChem CID 123493883) has the molecular formula C19H20ClNO and a molecular weight of 313.83 g/mol. Its IUPAC name is 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone
PubChem CID123493883
Molecular FormulaC19H20ClNO
Molecular Weight313.83 g/mol
Exact Mass313.12
IUPAC Name1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO/c1-14(22)19(11-15-5-3-2-4-6-15)13-21-12-18(19)16-7-9-17(20)10-8-16/h2-10,18,21H,11-13H2,1H3/t18-,19+/m0/s1
InChIKeyAZRQVJLQDRSSCJ-RBUKOAKNSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone (CID 123493883) is 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone is CC(=O)[C@@]1(Cc2ccccc2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone?
The InChIKey is AZRQVJLQDRSSCJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H20ClNO/c1-14(22)19(11-15-5-3-2-4-6-15)13-21-12-18(19)16-7-9-17(20)10-8-16/h2-10,18,21H,11-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone?
1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone has a molecular weight of 313.83 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 123493883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).