1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea

C12H14FN3O2 — CID 95051247

IUPAC1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H14FN3O2/c1-14-12(18)15-10-6-7-16(11(10)17)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H2,14,15,18)/t10-/m1/s1
InChIKeyKIASHYLJLBRDCA-SNVBAGLBSA-N
MW251.26 g/mol
LogP0.86
Rot. Bonds2

About 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea

1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea (PubChem CID 95051247) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
PubChem CID95051247
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1=O
InChIInChI=1S/C12H14FN3O2/c1-14-12(18)15-10-6-7-16(11(10)17)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H2,14,15,18)/t10-/m1/s1
InChIKeyKIASHYLJLBRDCA-SNVBAGLBSA-N
XLogP0.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea (CID 95051247) is 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea is CNC(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea?
The InChIKey is KIASHYLJLBRDCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-14-12(18)15-10-6-7-16(11(10)17)9-4-2-8(13)3-5-9/h2-5,10H,6-7H2,1H3,(H2,14,15,18)/t10-/m1/s1.
What are the key properties of 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea?
1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea has a molecular weight of 251.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 95051247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).