ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate

C12H13NO4 — CID 134859437

IUPACethyl (2Z)-2-phenylmethoxycarbonyliminoacetate
SMILESCCOC(=O)/C=N\C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-16-11(14)8-13-12(15)17-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b13-8-
InChIKeyNFENSIUBDDAWLQ-JYRVWZFOSA-N
MW235.24 g/mol
LogP1.96
Rot. Bonds4

About ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate

ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate (PubChem CID 134859437) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-phenylmethoxycarbonyliminoacetate
PubChem CID134859437
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl (2Z)-2-phenylmethoxycarbonyliminoacetate
SMILESCCOC(=O)/C=N\C(=O)OCc1ccccc1
InChIInChI=1S/C12H13NO4/c1-2-16-11(14)8-13-12(15)17-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b13-8-
InChIKeyNFENSIUBDDAWLQ-JYRVWZFOSA-N
XLogP1.96
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-isocyanoacetate
CID 561774
Carbonisocyanatidic acid, phenylmethyl ester
CID 11745168
Benzyl diazoacetate
CID 53945932
[(Isocyanatomethoxy)methyl]benzene
CID 59567465
ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
((3-Isocyanatopropoxy)methyl)benzene
CID 115018505
benzyl (NE)-N-[(4-fluorophenyl)methylidene]carbamate
CID 24906131
tert-butyl (2E)-2-phenylmethoxyiminoacetate
CID 11009921
ethyl (2E)-2-phenylmethoxyiminoacetate
CID 24744406
Benzyl 2-isocyanato-propionate
CID 2759401
ethyl N-acetylbenzenecarboximidate
CID 4309685
(2s)-Benzyl 2-isocyanatopropionate
CID 7016231

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate?
The IUPAC name of ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate (CID 134859437) is ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate.
What is the SMILES notation for ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate?
The canonical SMILES for ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate is CCOC(=O)/C=N\C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate?
The InChIKey is NFENSIUBDDAWLQ-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-16-11(14)8-13-12(15)17-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b13-8-.
What are the key properties of ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate?
ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate has a molecular weight of 235.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-phenylmethoxycarbonyliminoacetate is sourced from PubChem (CID 134859437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).