benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate

C14H19NO3 — CID 10911911

IUPACbenzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeySEWLQRPKYMZHDM-ZDUSSCGKSA-N
MW249.31 g/mol
LogP2.53
Rot. Bonds6

About benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10911911) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10911911
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m0/s1
InChIKeySEWLQRPKYMZHDM-ZDUSSCGKSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate (CID 10911911) is benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](C=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SEWLQRPKYMZHDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(2)8-13(9-16)15-14(17)18-10-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10911911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).