butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate

C15H21NO3 — CID 87276285

IUPACbutyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate
SMILESCCCCOC(=O)NC1(Cc2ccccc2)OC1C
InChIInChI=1S/C15H21NO3/c1-3-4-10-18-14(17)16-15(12(2)19-15)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyWHJSZBCFIBPXSH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.87
Rot. Bonds6

About butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate

butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate (PubChem CID 87276285) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate
PubChem CID87276285
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebutyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate
SMILESCCCCOC(=O)NC1(Cc2ccccc2)OC1C
InChIInChI=1S/C15H21NO3/c1-3-4-10-18-14(17)16-15(12(2)19-15)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,16,17)
InChIKeyWHJSZBCFIBPXSH-UHFFFAOYSA-N
XLogP2.87
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 151882072
butyl N-(1-phenylethyl)carbamate
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butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 161451328
butyl N-(5-phenylpentyl)carbamate
CID 69404409
butyl N-anilinocarbamate
CID 57279128
benzyl (2S)-2-[[(2R)-2-(butoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 69347942
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709

Frequently Asked Questions

What is the IUPAC name of butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate?
The IUPAC name of butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate (CID 87276285) is butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate.
What is the SMILES notation for butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate?
The canonical SMILES for butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate is CCCCOC(=O)NC1(Cc2ccccc2)OC1C.
What is the InChIKey of butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate?
The InChIKey is WHJSZBCFIBPXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-10-18-14(17)16-15(12(2)19-15)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,16,17).
What are the key properties of butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate?
butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate has a molecular weight of 263.34 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate is sourced from PubChem (CID 87276285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).