[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate

C14H17NO3 — CID 11184203

IUPAC[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate
SMILESC=CC[C@@H]1O[C@H]1COC(=O)NCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-6-12-13(18-12)10-17-14(16)15-9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2,(H,15,16)/t12-,13-/m0/s1
InChIKeyFZVWGZVPHCMDRY-STQMWFEESA-N
MW247.29 g/mol
LogP2.26
Rot. Bonds6

About [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate

[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate (PubChem CID 11184203) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate
PubChem CID11184203
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate
SMILESC=CC[C@@H]1O[C@H]1COC(=O)NCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-2-6-12-13(18-12)10-17-14(16)15-9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2,(H,15,16)/t12-,13-/m0/s1
InChIKeyFZVWGZVPHCMDRY-STQMWFEESA-N
XLogP2.26
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S,3R)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methyl N-benzylcarbamate
CID 10994736
2-(phenoxymethyl)-3-prop-2-enyloxirane
CID 174763273
benzene;ethyl N-benzylcarbamate
CID 67715166
2-(prop-2-enoylamino)ethyl N-benzylcarbamate
CID 166676407
[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl N-benzylcarbamate
CID 91035324
morpholin-2-ylmethyl N-benzylcarbamate
CID 107654723
but-3-en-2-yl N-benzylcarbamate
CID 130012657
[(2R,3S)-3-[(4R,5R)-2,2-dimethyl-5-[(Z)-tridec-1-enyl]-1,3-dioxolan-4-yl]oxiran-2-yl]methyl N-benzylcarbamate
CID 11733651
[(2R,3R,4R,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-prop-2-enyloxan-2-yl]methyl benzoate
CID 11049571
2-[4-[(prop-2-enoxycarbonylamino)methyl]phenyl]benzoic acid
CID 167742413
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
7-[(1S,2R,3S,4R)-3-(benzylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 54466610

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate?
The IUPAC name of [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate (CID 11184203) is [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate?
The canonical SMILES for [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate is C=CC[C@@H]1O[C@H]1COC(=O)NCc1ccccc1.
What is the InChIKey of [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate?
The InChIKey is FZVWGZVPHCMDRY-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-6-12-13(18-12)10-17-14(16)15-9-11-7-4-3-5-8-11/h2-5,7-8,12-13H,1,6,9-10H2,(H,15,16)/t12-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate?
[(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate has a molecular weight of 247.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-prop-2-enyloxiran-2-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 11184203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).