1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one

C21H30ClNO2 — CID 10832566

IUPAC1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one
SMILESCC1CC(OCC2CCC(=O)N2Cc2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C21H30ClNO2/c1-15-10-19(12-21(2,3)11-15)25-14-18-8-9-20(24)23(18)13-16-4-6-17(22)7-5-16/h4-7,15,18-19H,8-14H2,1-3H3
InChIKeyDNESRQUQYYPOQE-UHFFFAOYSA-N
MW363.93 g/mol
LogP5.06
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one

1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one (PubChem CID 10832566) has the molecular formula C21H30ClNO2 and a molecular weight of 363.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one
PubChem CID10832566
Molecular FormulaC21H30ClNO2
Molecular Weight363.93 g/mol
Exact Mass363.20
IUPAC Name1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one
SMILESCC1CC(OCC2CCC(=O)N2Cc2ccc(Cl)cc2)CC(C)(C)C1
InChIInChI=1S/C21H30ClNO2/c1-15-10-19(12-21(2,3)11-15)25-14-18-8-9-20(24)23(18)13-16-4-6-17(22)7-5-16/h4-7,15,18-19H,8-14H2,1-3H3
InChIKeyDNESRQUQYYPOQE-UHFFFAOYSA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.93
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dimethylamino)ethyl (2S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 3042482
[3-(4-Chlorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonan-7-yl]-(oxolan-2-yl)methanone
CID 59686095
(4S)-3-[2-[(2R,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 117846184
3-[2-[(2S,6R)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 117846185
3-[2-[4-(4-Chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 123768934
(4S)-3-[2-[(2S,6S)-4-(4-chlorophenyl)-2,6-dimethyloxan-4-yl]acetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 140721215
(3,3,5-Trimethylcyclohexyl) 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10339594
methyl (2S)-1-[(4-chlorophenyl)-phenylmethyl]-5-oxopyrrolidine-2-carboxylate
CID 10545352
1-[(4-Chlorophenyl)methyl]-5-(2,6-dimethylheptan-4-yloxymethyl)pyrrolidin-2-one
CID 10761369
(3,3,5-Trimethylcyclohexyl) 1-(4-chlorobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 10834329
1-[(4-chlorophenyl)methyl]-5-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]pyrrolidin-2-one
CID 11793904
N-[(4-chlorophenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 19118828

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one (CID 10832566) is 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one is CC1CC(OCC2CCC(=O)N2Cc2ccc(Cl)cc2)CC(C)(C)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one?
The InChIKey is DNESRQUQYYPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO2/c1-15-10-19(12-21(2,3)11-15)25-14-18-8-9-20(24)23(18)13-16-4-6-17(22)7-5-16/h4-7,15,18-19H,8-14H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one?
1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one has a molecular weight of 363.93 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-[(3,3,5-trimethylcyclohexyl)oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 10832566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).