tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate

C14H19NO3 — CID 6998013

IUPACtert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyZJTYRNPLVNMVPQ-LBPRGKRZSA-N
MW249.31 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 6998013) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID6998013
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKeyZJTYRNPLVNMVPQ-LBPRGKRZSA-N
XLogP2.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 6998013) is tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZJTYRNPLVNMVPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 6998013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).