benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate

C12H15N3O3 — CID 174500033

IUPACbenzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate
SMILESO=C(NNC1CCNC1=O)OCc1ccccc1
InChIInChI=1S/C12H15N3O3/c16-11-10(6-7-13-11)14-15-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,16)(H,15,17)
InChIKeyJGDKGQOQPFTLJB-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.31
Rot. Bonds4

About benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate

benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate (PubChem CID 174500033) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate
PubChem CID174500033
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namebenzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate
SMILESO=C(NNC1CCNC1=O)OCc1ccccc1
InChIInChI=1S/C12H15N3O3/c16-11-10(6-7-13-11)14-15-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,16)(H,15,17)
InChIKeyJGDKGQOQPFTLJB-UHFFFAOYSA-N
XLogP0.31
TPSA79.46 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 ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2-oxopyrrolidin-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 175458061
benzyl N-[(2-oxopiperidin-4-yl)methyl]carbamate
CID 166139678
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 170051086
1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid
CID 162685345
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
[(3S)-2-oxopyrrolidin-3-yl] N-benzylcarbamate
CID 174732822
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
phenylmethoxycarbonylamino pyrrolidine-3-carboxylate
CID 175425879
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate?
The IUPAC name of benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate (CID 174500033) is benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate.
What is the SMILES notation for benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate?
The canonical SMILES for benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate is O=C(NNC1CCNC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate?
The InChIKey is JGDKGQOQPFTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-11-10(6-7-13-11)14-15-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,16)(H,15,17).
What are the key properties of benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate?
benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate has a molecular weight of 249.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate is sourced from PubChem (CID 174500033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).