ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate

C12H15NO3 — CID 11148745

IUPACethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C)C(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)13-9(2)11(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyKMFWBYWPQAVFAM-VIFPVBQESA-N
MW221.26 g/mol
LogP2.00
Rot. Bonds4

About ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate

ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate (PubChem CID 11148745) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate
PubChem CID11148745
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](C)C(=O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-16-12(15)13-9(2)11(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyKMFWBYWPQAVFAM-VIFPVBQESA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate (CID 11148745) is ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate is CCOC(=O)N[C@@H](C)C(=O)c1ccccc1.
What is the InChIKey of ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate?
The InChIKey is KMFWBYWPQAVFAM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-12(15)13-9(2)11(14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate?
ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate has a molecular weight of 221.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-oxo-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11148745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).