methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate

C15H17NO4 — CID 68854413

IUPACmethyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
SMILESC=CCN(C(=C)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-4-10-16(12(2)14(17)19-3)15(18)20-11-13-8-6-5-7-9-13/h4-9H,1-2,10-11H2,3H3
InChIKeyYELPUYSIEBHHCA-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate

methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate (PubChem CID 68854413) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
PubChem CID68854413
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
SMILESC=CCN(C(=C)C(=O)OC)C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-4-10-16(12(2)14(17)19-3)15(18)20-11-13-8-6-5-7-9-13/h4-9H,1-2,10-11H2,3H3
InChIKeyYELPUYSIEBHHCA-UHFFFAOYSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
methyl 3-acetyl-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]benzoate
CID 69176472
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
benzyl N-[N'-(1-phenylprop-2-enyl)carbamimidoyl]-N-prop-2-enylcarbamate
CID 25185228
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
methyl 2-[benzyl-(4-hydroxybenzoyl)amino]prop-2-enoate
CID 71494026
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083

Frequently Asked Questions

What is the IUPAC name of methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate?
The IUPAC name of methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate (CID 68854413) is methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate?
The canonical SMILES for methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate is C=CCN(C(=C)C(=O)OC)C(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate?
The InChIKey is YELPUYSIEBHHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-10-16(12(2)14(17)19-3)15(18)20-11-13-8-6-5-7-9-13/h4-9H,1-2,10-11H2,3H3.
What are the key properties of methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate?
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate has a molecular weight of 275.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate is sourced from PubChem (CID 68854413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).