2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate

C14H19NO3 — CID 78225404

IUPAC2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)COC(=O)N[C@H](CC=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyDANIFTQCKXMYRY-CYBMUJFWSA-N
MW249.31 g/mol
LogP2.70
Rot. Bonds6

About 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate

2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate (PubChem CID 78225404) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate
PubChem CID78225404
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate
SMILESCC(C)COC(=O)N[C@H](CC=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyDANIFTQCKXMYRY-CYBMUJFWSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.70
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 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate (CID 78225404) is 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate is CC(C)COC(=O)N[C@H](CC=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is DANIFTQCKXMYRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1.
What are the key properties of 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate?
2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(1R)-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 78225404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).