ethyl 2-phenylmethoxycarbonyliminoacetate

C12H13NO4 — CID 71407437

IUPACethyl 2-phenylmethoxycarbonyliminoacetate
SMILESCCOC(=O)C=NC(=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
InChIKeyNFENSIUBDDAWLQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.96
Rot. Bonds4

About ethyl 2-phenylmethoxycarbonyliminoacetate

ethyl 2-phenylmethoxycarbonyliminoacetate (PubChem CID 71407437) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 2-phenylmethoxycarbonyliminoacetate.

Molecular Properties

Compound Nameethyl 2-phenylmethoxycarbonyliminoacetate
PubChem CID71407437
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameethyl 2-phenylmethoxycarbonyliminoacetate
SMILESCCOC(=O)C=NC(=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
InChIKeyNFENSIUBDDAWLQ-UHFFFAOYSA-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 N-(aminomethylidene)carbamate
CID 54386211
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benzyl 2-hydroxyiminoacetate
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CID 71441090
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
ethane;ethyl (Z)-4-oxo-3-phenylmethoxybut-2-enoate;prop-1-en-2-amine
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ethane;ethyl (2E)-2-(phenylhydrazinylidene)acetate
CID 90967313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylmethoxycarbonyliminoacetate?
The IUPAC name of ethyl 2-phenylmethoxycarbonyliminoacetate (CID 71407437) is ethyl 2-phenylmethoxycarbonyliminoacetate.
What is the SMILES notation for ethyl 2-phenylmethoxycarbonyliminoacetate?
The canonical SMILES for ethyl 2-phenylmethoxycarbonyliminoacetate is CCOC(=O)C=NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-phenylmethoxycarbonyliminoacetate?
The InChIKey is NFENSIUBDDAWLQ-UHFFFAOYSA-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.
What are the key properties of ethyl 2-phenylmethoxycarbonyliminoacetate?
ethyl 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 2-phenylmethoxycarbonyliminoacetate is sourced from PubChem (CID 71407437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).