benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate

C13H17NO3 — CID 88573099

IUPACbenzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
SMILESCCN(C[C@@H]1CO1)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-2-14(8-12-10-16-12)13(15)17-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1
InChIKeyMESMWRGNRNLHDA-GFCCVEGCSA-N
MW235.28 g/mol
LogP2.04
Rot. Bonds5

About benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate

benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate (PubChem CID 88573099) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
PubChem CID88573099
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namebenzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
SMILESCCN(C[C@@H]1CO1)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-2-14(8-12-10-16-12)13(15)17-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1
InChIKeyMESMWRGNRNLHDA-GFCCVEGCSA-N
XLogP2.04
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-benzyl-N-ethylcarbamate
CID 70968693
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benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
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benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
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benzyl N-ethyl-N-(piperidin-3-ylmethyl)carbamate
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2-[4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566899
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
N,N-bis(oxiran-2-ylmethyl)-2-phenylacetamide
CID 88735024
benzyl N-(2-amino-2-sulfanylideneethyl)-N-ethylcarbamate
CID 14023637
benzyl oxiran-2-ylmethyl carbonate
CID 88672245
benzyl N-(2,3-dihydroxypropyl)-N-ethylcarbamate
CID 139796649

Frequently Asked Questions

What is the IUPAC name of benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate?
The IUPAC name of benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate (CID 88573099) is benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate?
The canonical SMILES for benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate is CCN(C[C@@H]1CO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate?
The InChIKey is MESMWRGNRNLHDA-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-14(8-12-10-16-12)13(15)17-9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3/t12-/m1/s1.
What are the key properties of benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate?
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate has a molecular weight of 235.28 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate is sourced from PubChem (CID 88573099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).