1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

C20H20FN3O4 — CID 40922715

IUPAC1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20FN3O4/c21-15-3-1-13(2-4-15)9-22-20(26)23-10-14-7-19(25)24(11-14)16-5-6-17-18(8-16)28-12-27-17/h1-6,8,14H,7,9-12H2,(H2,22,23,26)/t14-/m0/s1
InChIKeyNSJLXRROWRAETM-AWEZNQCLSA-N
MW385.40 g/mol
LogP2.41
Rot. Bonds5

About 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea

1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 40922715) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID40922715
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCc1ccc(F)cc1)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H20FN3O4/c21-15-3-1-13(2-4-15)9-22-20(26)23-10-14-7-19(25)24(11-14)16-5-6-17-18(8-16)28-12-27-17/h1-6,8,14H,7,9-12H2,(H2,22,23,26)/t14-/m0/s1
InChIKeyNSJLXRROWRAETM-AWEZNQCLSA-N
XLogP2.41
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.41
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-[(4-chlorophenyl)methyl]urea
CID 16920267
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
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-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920106
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 40912404
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 40922613

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea (CID 40922715) is 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is NSJLXRROWRAETM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20FN3O4/c21-15-3-1-13(2-4-15)9-22-20(26)23-10-14-7-19(25)24(11-14)16-5-6-17-18(8-16)28-12-27-17/h1-6,8,14H,7,9-12H2,(H2,22,23,26)/t14-/m0/s1.
What are the key properties of 1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea?
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 385.40 g/mol, XLogP of 2.41, 5 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-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 40922715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).