1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea

C21H31N3O3 — CID 7544195

IUPAC1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea
SMILESCOc1cccc(N2C[C@H](NC(=O)N[C@H]3C[C@@H](C)CC(C)(C)C3)CC2=O)c1
InChIInChI=1S/C21H31N3O3/c1-14-8-15(12-21(2,3)11-14)22-20(26)23-16-9-19(25)24(13-16)17-6-5-7-18(10-17)27-4/h5-7,10,14-16H,8-9,11-13H2,1-4H3,(H2,22,23,26)/t14-,15+,16-/m1/s1
InChIKeyLHKBDXQLEKJOMM-OWCLPIDISA-N
MW373.50 g/mol
LogP3.31
Rot. Bonds4

About 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea

1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea (PubChem CID 7544195) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea
PubChem CID7544195
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea
SMILESCOc1cccc(N2C[C@H](NC(=O)N[C@H]3C[C@@H](C)CC(C)(C)C3)CC2=O)c1
InChIInChI=1S/C21H31N3O3/c1-14-8-15(12-21(2,3)11-14)22-20(26)23-16-9-19(25)24(13-16)17-6-5-7-18(10-17)27-4/h5-7,10,14-16H,8-9,11-13H2,1-4H3,(H2,22,23,26)/t14-,15+,16-/m1/s1
InChIKeyLHKBDXQLEKJOMM-OWCLPIDISA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(3,3,5-trimethylcyclohexyl)urea
CID 43970311
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
1-tert-butyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544056
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
1-(3-fluorophenyl)-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544332
1-(2,5-dimethoxyphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544528
(2S,6R)-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 7215119
N-[3-[[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 18564245
N-[3-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7544617
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564211
1-(4-fluorophenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544338

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea (CID 7544195) is 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea is COc1cccc(N2C[C@H](NC(=O)N[C@H]3C[C@@H](C)CC(C)(C)C3)CC2=O)c1.
What is the InChIKey of 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea?
The InChIKey is LHKBDXQLEKJOMM-OWCLPIDISA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14-8-15(12-21(2,3)11-14)22-20(26)23-16-9-19(25)24(13-16)17-6-5-7-18(10-17)27-4/h5-7,10,14-16H,8-9,11-13H2,1-4H3,(H2,22,23,26)/t14-,15+,16-/m1/s1.
What are the key properties of 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea?
1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea has a molecular weight of 373.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 7544195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).