[4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate

C12H15N3O3 — CID 175375600

IUPAC[4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(CNC2CCNC2=O)cc1
InChIInChI=1S/C12H15N3O3/c13-12(17)18-9-3-1-8(2-4-9)7-15-10-5-6-14-11(10)16/h1-4,10,15H,5-7H2,(H2,13,17)(H,14,16)
InChIKeyKRVVBENZXRLISB-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.12
Rot. Bonds4

About [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate

[4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate (PubChem CID 175375600) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate.

Molecular Properties

Compound Name[4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate
PubChem CID175375600
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate
SMILESNC(=O)Oc1ccc(CNC2CCNC2=O)cc1
InChIInChI=1S/C12H15N3O3/c13-12(17)18-9-3-1-8(2-4-9)7-15-10-5-6-14-11(10)16/h1-4,10,15H,5-7H2,(H2,13,17)(H,14,16)
InChIKeyKRVVBENZXRLISB-UHFFFAOYSA-N
XLogP0.12
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate?
The IUPAC name of [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate (CID 175375600) is [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate.
What is the SMILES notation for [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate?
The canonical SMILES for [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate is NC(=O)Oc1ccc(CNC2CCNC2=O)cc1.
What is the InChIKey of [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate?
The InChIKey is KRVVBENZXRLISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-12(17)18-9-3-1-8(2-4-9)7-15-10-5-6-14-11(10)16/h1-4,10,15H,5-7H2,(H2,13,17)(H,14,16).
What are the key properties of [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate?
[4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate has a molecular weight of 249.27 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-oxopyrrolidin-3-yl)amino]methyl]phenyl] carbamate is sourced from PubChem (CID 175375600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).