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

C17H17NO3 — CID 7021150

IUPACbenzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1
InChIKeyHZDPJHOWPIVWMR-INIZCTEOSA-N
MW283.33 g/mol
LogP2.72
Rot. Bonds6

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

benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 7021150) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID7021150
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namebenzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H17NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1
InChIKeyHZDPJHOWPIVWMR-INIZCTEOSA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.72
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)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 7021150) is benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate is O=C[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is HZDPJHOWPIVWMR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO3/c19-12-16(11-14-7-3-1-4-8-14)18-17(20)21-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 283.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 7021150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).