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'}

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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).