(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

C20H23NO — CID 143132369

IUPAC(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1CC[C@H](CC2=CC=CCC=C2)C1=O
InChIInChI=1S/C20H23NO/c1-16(18-11-7-4-8-12-18)21-14-13-19(20(21)22)15-17-9-5-2-3-6-10-17/h2,4-12,16,19H,3,13-15H2,1H3/t16-,19+/m0/s1
InChIKeyIIRCGRLGKHEMNM-QFBILLFUSA-N
MW293.41 g/mol
LogP4.43
Rot. Bonds4

About (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one

(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (PubChem CID 143132369) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
PubChem CID143132369
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
SMILESC[C@@H](c1ccccc1)N1CC[C@H](CC2=CC=CCC=C2)C1=O
InChIInChI=1S/C20H23NO/c1-16(18-11-7-4-8-12-18)21-14-13-19(20(21)22)15-17-9-5-2-3-6-10-17/h2,4-12,16,19H,3,13-15H2,1H3/t16-,19+/m0/s1
InChIKeyIIRCGRLGKHEMNM-QFBILLFUSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
3-[(2-methylphenyl)methyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 11716286
(3S)-3-[(2,6-dimethylphenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741151
3-[(2,6-dimethylphenyl)methyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 11645209
(3S)-3-[(2,6-difluorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741145
(3S)-3-[2-(2-methylphenyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741264
(3S)-3-[(3-chlorophenyl)methyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 59741173
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
(3R)-3-methyl-1-[(1R)-1-phenylethyl]azepan-2-one
CID 14813890
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
3-[1-(2-methylphenyl)ethyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 11695230

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one (CID 143132369) is (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is C[C@@H](c1ccccc1)N1CC[C@H](CC2=CC=CCC=C2)C1=O.
What is the InChIKey of (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
The InChIKey is IIRCGRLGKHEMNM-QFBILLFUSA-N. The full InChI is InChI=1S/C20H23NO/c1-16(18-11-7-4-8-12-18)21-14-13-19(20(21)22)15-17-9-5-2-3-6-10-17/h2,4-12,16,19H,3,13-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one?
(3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one has a molecular weight of 293.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclohepta-1,3,6-trien-1-ylmethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 143132369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).