(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one

C19H27NO — CID 154732556

IUPAC(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one
SMILESCCCC/C=C/[C@]1(CC)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H27NO/c1-3-5-6-10-13-19(4-2)14-15-20(18(19)21)16-17-11-8-7-9-12-17/h7-13H,3-6,14-16H2,1-2H3/b13-10+/t19-/m1/s1
InChIKeyJNHMNXNJTMNSGU-YFPIXMDGSA-N
MW285.43 g/mol
LogP4.56
Rot. Bonds7

About (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one

(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one (PubChem CID 154732556) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one
PubChem CID154732556
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one
SMILESCCCC/C=C/[C@]1(CC)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C19H27NO/c1-3-5-6-10-13-19(4-2)14-15-20(18(19)21)16-17-11-8-7-9-12-17/h7-13H,3-6,14-16H2,1-2H3/b13-10+/t19-/m1/s1
InChIKeyJNHMNXNJTMNSGU-YFPIXMDGSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate
CID 122384978
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389
2-benzyl-8-ethyl-2-azaspiro[4.5]decan-1-one
CID 126703053
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate
CID 162400193
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
(3S)-1-benzyl-3-ethyl-3-fluoroazetidin-2-one
CID 101455407
(3S)-1-benzyl-3-(difluoromethyl)-3-ethylpiperazin-2-one
CID 166542606
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
bis(1-benzylimidazolidine-2,4-dione);hexanamide
CID 161337897
(4R,5R)-7-benzyl-4-hydroxy-4-methyl-7-azaspiro[4.5]decan-6-one
CID 102522516

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one (CID 154732556) is (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one is CCCC/C=C/[C@]1(CC)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one?
The InChIKey is JNHMNXNJTMNSGU-YFPIXMDGSA-N. The full InChI is InChI=1S/C19H27NO/c1-3-5-6-10-13-19(4-2)14-15-20(18(19)21)16-17-11-8-7-9-12-17/h7-13H,3-6,14-16H2,1-2H3/b13-10+/t19-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one?
(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one has a molecular weight of 285.43 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 154732556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).