ethyl (2S)-2-(phenylmethoxyamino)propanoate

C12H17NO3 — CID 100999718

IUPACethyl (2S)-2-(phenylmethoxyamino)propanoate
SMILESCCOC(=O)[C@H](C)NOCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-3-15-12(14)10(2)13-16-9-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyPLVMKCQJVSNTBG-JTQLQIEISA-N
MW223.27 g/mol
LogP1.66
Rot. Bonds6

About ethyl (2S)-2-(phenylmethoxyamino)propanoate

ethyl (2S)-2-(phenylmethoxyamino)propanoate (PubChem CID 100999718) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl (2S)-2-(phenylmethoxyamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(phenylmethoxyamino)propanoate
PubChem CID100999718
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl (2S)-2-(phenylmethoxyamino)propanoate
SMILESCCOC(=O)[C@H](C)NOCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-3-15-12(14)10(2)13-16-9-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyPLVMKCQJVSNTBG-JTQLQIEISA-N
XLogP1.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
diethyl 2-[(R)-phenyl-(phenylmethoxyamino)methyl]propanedioate
CID 101158596
ethyl 2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 22956502
chloro-[(2R)-2-(phenylmethoxyamino)propanoyl]oxyphosphinic acid
CID 87646166
N-phenyl-2-(phenylmethoxyamino)propanamide
CID 60682905
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl 4-methyl-2-(phenylmethoxycarbamoyl)pentanoate
CID 10402138
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxyamino)propanoyl]amino]propanoic acid
CID 142703988
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(phenylmethoxyamino)propanoate?
The IUPAC name of ethyl (2S)-2-(phenylmethoxyamino)propanoate (CID 100999718) is ethyl (2S)-2-(phenylmethoxyamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(phenylmethoxyamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(phenylmethoxyamino)propanoate is CCOC(=O)[C@H](C)NOCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(phenylmethoxyamino)propanoate?
The InChIKey is PLVMKCQJVSNTBG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-15-12(14)10(2)13-16-9-11-7-5-4-6-8-11/h4-8,10,13H,3,9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(phenylmethoxyamino)propanoate?
ethyl (2S)-2-(phenylmethoxyamino)propanoate has a molecular weight of 223.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(phenylmethoxyamino)propanoate is sourced from PubChem (CID 100999718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).