methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate

C13H15NO5 — CID 58773464

IUPACmethyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(=O)[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO5/c1-9(11(15)12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)/t9-/m1/s1
InChIKeyIRLQCUBHOVGGAO-SECBINFHSA-N
MW265.26 g/mol
LogP1.04
Rot. Bonds5

About methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate

methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 58773464) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID58773464
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(=O)[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO5/c1-9(11(15)12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)/t9-/m1/s1
InChIKeyIRLQCUBHOVGGAO-SECBINFHSA-N
XLogP1.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 58773464) is methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(=O)[C@@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is IRLQCUBHOVGGAO-SECBINFHSA-N. The full InChI is InChI=1S/C13H15NO5/c1-9(11(15)12(16)18-2)14-13(17)19-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,17)/t9-/m1/s1.
What are the key properties of methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 265.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 58773464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).