benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate

C14H19NO3 — CID 22883911

IUPACbenzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](C=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(2)13(9-16)15(3)14(17)18-10-12-7-5-4-6-8-12/h4-9,11,13H,10H2,1-3H3/t13-/m1/s1
InChIKeyMPQSCGNCWKCCEV-CYBMUJFWSA-N
MW249.31 g/mol
LogP2.48
Rot. Bonds5

About benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 22883911) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID22883911
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](C=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(2)13(9-16)15(3)14(17)18-10-12-7-5-4-6-8-12/h4-9,11,13H,10H2,1-3H3/t13-/m1/s1
InChIKeyMPQSCGNCWKCCEV-CYBMUJFWSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
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CID 14730227
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
benzyl N-(1-cyclobutylpropan-2-yl)-N-methylcarbamate;formic acid
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benzyl N-(iodomethoxy)-N-[(2S,3S)-3-methyl-1-oxopentan-2-yl]carbamate
CID 173256765
benzyl N-methyl-N-(7-oxo-5-phenylheptan-2-yl)carbamate
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(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771

Frequently Asked Questions

What is the IUPAC name of benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate (CID 22883911) is benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](C=O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MPQSCGNCWKCCEV-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(2)13(9-16)15(3)14(17)18-10-12-7-5-4-6-8-12/h4-9,11,13H,10H2,1-3H3/t13-/m1/s1.
What are the key properties of benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 22883911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).