(3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one

C21H29NO2 — CID 156788005

IUPAC(3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)[C@@H]1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C21H29NO2/c1-15(12-16-8-4-2-5-9-16)20(23)19-18(14-22-21(19)24)13-17-10-6-3-7-11-17/h3,6-7,10-11,15-16,18-19H,2,4-5,8-9,12-14H2,1H3,(H,22,24)/t15-,18?,19-/m1/s1
InChIKeyIDMHBHNSZNMFPN-QYHYLKRQSA-N
MW327.47 g/mol
LogP3.77
Rot. Bonds6

About (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one

(3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one (PubChem CID 156788005) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one
PubChem CID156788005
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)[C@@H]1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C21H29NO2/c1-15(12-16-8-4-2-5-9-16)20(23)19-18(14-22-21(19)24)13-17-10-6-3-7-11-17/h3,6-7,10-11,15-16,18-19H,2,4-5,8-9,12-14H2,1H3,(H,22,24)/t15-,18?,19-/m1/s1
InChIKeyIDMHBHNSZNMFPN-QYHYLKRQSA-N
XLogP3.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one
CID 156788011
4-benzyl-3-[2-(cyclohexylmethyl)prop-2-enoyl]pyrrolidin-2-one
CID 141260225
(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one
CID 156771960
(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one
CID 141443345
(2R)-1-[(3S,4S)-4-benzylpyrrolidin-3-yl]-2-(cyclopentylmethyl)-3-hydroxypropan-1-one
CID 141376310
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
2-[(3S,4S)-4-benzyl-2-oxopyrrolidin-3-yl]acetamide
CID 132539583
N-[(2R)-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-cyclobutyl-1-oxopropan-2-yl]acetamide
CID 166218779
1-(2-benzylcyclobutyl)-2-methylpropan-1-one
CID 123708606
(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865
3-benzyl-4-ethylpyrrolidin-2-one;ethane
CID 142181453
[2-(cyclohexylmethyl)-3-methylbutyl]benzene
CID 54237378

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one?
The IUPAC name of (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one (CID 156788005) is (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one is C[C@H](CC1CCCCC1)C(=O)[C@@H]1C(=O)NCC1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one?
The InChIKey is IDMHBHNSZNMFPN-QYHYLKRQSA-N. The full InChI is InChI=1S/C21H29NO2/c1-15(12-16-8-4-2-5-9-16)20(23)19-18(14-22-21(19)24)13-17-10-6-3-7-11-17/h3,6-7,10-11,15-16,18-19H,2,4-5,8-9,12-14H2,1H3,(H,22,24)/t15-,18?,19-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one?
(3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one has a molecular weight of 327.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-[(2R)-3-cyclohexyl-2-methylpropanoyl]pyrrolidin-2-one is sourced from PubChem (CID 156788005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).