methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate

C12H13NO4 — CID 10999704

IUPACmethyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)N(C=O)Cc1ccccc1
InChIInChI=1S/C12H13NO4/c1-17-12(16)11(8-14)13(9-15)7-10-5-3-2-4-6-10/h2-6,8-9,14H,7H2,1H3/b11-8+
InChIKeyCDCHNADGPNJXMJ-DHZHZOJOSA-N
MW235.24 g/mol
LogP1.22
Rot. Bonds5

About methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate

methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate (PubChem CID 10999704) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate
PubChem CID10999704
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate
SMILESCOC(=O)/C(=C\O)N(C=O)Cc1ccccc1
InChIInChI=1S/C12H13NO4/c1-17-12(16)11(8-14)13(9-15)7-10-5-3-2-4-6-10/h2-6,8-9,14H,7H2,1H3/b11-8+
InChIKeyCDCHNADGPNJXMJ-DHZHZOJOSA-N
XLogP1.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
CID 10799648
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
2-amino-N-benzyl-N-formylacetamide
CID 174343019
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
N-benzyl-N-formyl-N'-methyl-2-phenylpropanediamide
CID 144953927
N'-acetyl-N'-benzylacetohydrazide
CID 23198251
N,N-dimethyl-1-phenylmethanamine;methyl 2-methylidenebutanoate;hydrochloride
CID 174468605
dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate
CID 142886062

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate (CID 10999704) is methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate is COC(=O)/C(=C\O)N(C=O)Cc1ccccc1.
What is the InChIKey of methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate?
The InChIKey is CDCHNADGPNJXMJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-12(16)11(8-14)13(9-15)7-10-5-3-2-4-6-10/h2-6,8-9,14H,7H2,1H3/b11-8+.
What are the key properties of methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate?
methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 10999704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).