N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate

C12H12NO4- — CID 57349236

IUPACN-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
SMILESO=C1OCC[C@@H]1N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H13NO4/c14-11-10(6-7-17-11)13(12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/p-1/t10-/m0/s1
InChIKeyPKIHESGXWXJWPU-JTQLQIEISA-M
MW234.23 g/mol
LogP0.15
Rot. Bonds3

About N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate

N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate (PubChem CID 57349236) has the molecular formula C12H12NO4- and a molecular weight of 234.23 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
PubChem CID57349236
Molecular FormulaC12H12NO4-
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC NameN-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
SMILESO=C1OCC[C@@H]1N(Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H13NO4/c14-11-10(6-7-17-11)13(12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/p-1/t10-/m0/s1
InChIKeyPKIHESGXWXJWPU-JTQLQIEISA-M
XLogP0.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
The IUPAC name of N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate (CID 57349236) is N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate.
What is the SMILES notation for N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
The canonical SMILES for N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate is O=C1OCC[C@@H]1N(Cc1ccccc1)C(=O)[O-].
What is the InChIKey of N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
The InChIKey is PKIHESGXWXJWPU-JTQLQIEISA-M. The full InChI is InChI=1S/C12H13NO4/c14-11-10(6-7-17-11)13(12(15)16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/p-1/t10-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate?
N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate has a molecular weight of 234.23 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 57349236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).