ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate

C12H14N2O3 — CID 57186789

IUPACethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate
SMILES[H]/N=C/C(=O)[C@@H](NC(=O)OCC)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)14-11(10(15)8-13)9-6-4-3-5-7-9/h3-8,11,13H,2H2,1H3,(H,14,16)/b13-8+/t11-/m0/s1
InChIKeyBFZOOVNOVRRQRT-ZWSXMNCCSA-N
MW234.25 g/mol
LogP1.69
Rot. Bonds5

About ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate

ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate (PubChem CID 57186789) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate
PubChem CID57186789
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate
SMILES[H]/N=C/C(=O)[C@@H](NC(=O)OCC)c1ccccc1
InChIInChI=1S/C12H14N2O3/c1-2-17-12(16)14-11(10(15)8-13)9-6-4-3-5-7-9/h3-8,11,13H,2H2,1H3,(H,14,16)/b13-8+/t11-/m0/s1
InChIKeyBFZOOVNOVRRQRT-ZWSXMNCCSA-N
XLogP1.69
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl (2S)-2-(ethoxycarbonylamino)-2-phenylacetate
CID 102234074
[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-2-phenylacetate
CID 91750971
ethyl N-(1-diazenyl-1-phenylpropan-2-yl)carbamate
CID 54014897
benzyl 2-[(ethoxycarbonylamino)-phenylmethyl]buta-2,3-dienoate
CID 74832949
ethyl N-[(R)-ethoxy(phenyl)methyl]carbamate
CID 7315555
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]carbamate
CID 110286950
2-(ethoxycarbonylamino)-2-(2-hydroxyphenyl)acetic acid
CID 12508749
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate?
The IUPAC name of ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate (CID 57186789) is ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate is [H]/N=C/C(=O)[C@@H](NC(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate?
The InChIKey is BFZOOVNOVRRQRT-ZWSXMNCCSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-17-12(16)14-11(10(15)8-13)9-6-4-3-5-7-9/h3-8,11,13H,2H2,1H3,(H,14,16)/b13-8+/t11-/m0/s1.
What are the key properties of ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate?
ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate has a molecular weight of 234.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-3-imino-2-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 57186789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).