1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea

C19H18ClN3O4 — CID 40922613

IUPAC1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
SMILESO=C(NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3O4/c20-14-3-1-2-4-15(14)22-19(25)21-9-12-7-18(24)23(10-12)13-5-6-16-17(8-13)27-11-26-16/h1-6,8,12H,7,9-11H2,(H2,21,22,25)/t12-/m0/s1
InChIKeyNDXDGVIJLSZFGF-LBPRGKRZSA-N
MW387.82 g/mol
LogP3.24
Rot. Bonds4

About 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea

1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea (PubChem CID 40922613) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
PubChem CID40922613
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
SMILESO=C(NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3O4/c20-14-3-1-2-4-15(14)22-19(25)21-9-12-7-18(24)23(10-12)13-5-6-16-17(8-13)27-11-26-16/h1-6,8,12H,7,9-11H2,(H2,21,22,25)/t12-/m0/s1
InChIKeyNDXDGVIJLSZFGF-LBPRGKRZSA-N
XLogP3.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 16920244
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-chlorophenyl)methyl]urea
CID 16920267
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40897867
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,4,5-triethoxyphenyl)urea
CID 16920277
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 40922715
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide
CID 16919217

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea (CID 40922613) is 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea is O=C(NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1ccccc1Cl.
What is the InChIKey of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea?
The InChIKey is NDXDGVIJLSZFGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c20-14-3-1-2-4-15(14)22-19(25)21-9-12-7-18(24)23(10-12)13-5-6-16-17(8-13)27-11-26-16/h1-6,8,12H,7,9-11H2,(H2,21,22,25)/t12-/m0/s1.
What are the key properties of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea?
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea has a molecular weight of 387.82 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 40922613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).