tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate

C13H17NO3 — CID 11436272

IUPACtert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m1/s1
InChIKeyPEVGKAAGTGDOGA-LLVKDONJSA-N
MW235.28 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate (PubChem CID 11436272) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
PubChem CID11436272
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m1/s1
InChIKeyPEVGKAAGTGDOGA-LLVKDONJSA-N
XLogP2.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate 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

tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6998013
1-(Phenylmethyl)cyclopentyl((1S)-1-formylpentyl)carbamate
CID 10062714
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
tert-butyl N-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287
[(2S)-1-phenylpropan-2-yl] N-[(2S)-1-oxohexan-2-yl]carbamate
CID 44343301
((S)-1-Formyl-pentyl)-carbamic acid (S)-1-benzyl-propyl ester
CID 44343028
[(S)-1-((R)-1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-tert-butyl-2,2-dimethyl-propyl ester
CID 44375926
Boc-homophenylalaninal
CID 10264740
tert-butyl (1S)-1-benzyl-2-oxobut-3-enylcarbamate
CID 15296047
tert-butyl N-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7020444
Boc-L-phenylalanine methyl ester
CID 9882138
tert-butyl N-[(1S)-2-phenyl-1-(prop-2-en-1-ylcarbamoyl)ethyl]carbamate
CID 14308232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate (CID 11436272) is tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate?
The InChIKey is PEVGKAAGTGDOGA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate has a molecular weight of 235.28 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 11436272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).