[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate

C13H17NO4 — CID 173005984

IUPAC[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](C)OC(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(2)12(15)17-10(3)18-13(16)14-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyWVFHTKHMQPTXEH-JTQLQIEISA-N
MW251.28 g/mol
LogP2.78
Rot. Bonds4

About [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate

[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate (PubChem CID 173005984) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
PubChem CID173005984
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H](C)OC(=O)Nc1ccccc1
InChIInChI=1S/C13H17NO4/c1-9(2)12(15)17-10(3)18-13(16)14-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyWVFHTKHMQPTXEH-JTQLQIEISA-N
XLogP2.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
2,3-bis(phenylcarbamoyloxy)butanedioic acid
CID 19011134
methyl 3-methyl-2-(phenylcarbamoyloxy)but-3-enoate
CID 22150990
3-methylbutyl N-phenylcarbamate
CID 69480810
[(1S)-1-(4-fluorophenyl)ethyl] N-phenylcarbamate
CID 174582664
(5-oxo-6-phenylhexan-2-yl) N-phenylcarbamate
CID 160928096
4-trimethylsilylbut-3-yn-2-yl N-phenylcarbamate
CID 10061224
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
CID 66662832
(2R)-2-amino-N-phenylpropanamide
CID 10607114
CID 68594224
CID 68594224
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate?
The IUPAC name of [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate (CID 173005984) is [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate.
What is the SMILES notation for [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate?
The canonical SMILES for [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate is CC(C)C(=O)O[C@H](C)OC(=O)Nc1ccccc1.
What is the InChIKey of [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate?
The InChIKey is WVFHTKHMQPTXEH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(2)12(15)17-10(3)18-13(16)14-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate?
[(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate has a molecular weight of 251.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(phenylcarbamoyloxy)ethyl] 2-methylpropanoate is sourced from PubChem (CID 173005984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).