[butyl(phenoxycarbonyl)amino] prop-2-enoate

C14H17NO4 — CID 87600273

IUPAC[butyl(phenoxycarbonyl)amino] prop-2-enoate
SMILESC=CC(=O)ON(CCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-5-11-15(19-13(16)4-2)14(17)18-12-9-7-6-8-10-12/h4,6-10H,2-3,5,11H2,1H3
InChIKeyGFVFNQIZBZJSQT-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.93
Rot. Bonds5

About [butyl(phenoxycarbonyl)amino] prop-2-enoate

[butyl(phenoxycarbonyl)amino] prop-2-enoate (PubChem CID 87600273) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is [butyl(phenoxycarbonyl)amino] prop-2-enoate.

Molecular Properties

Compound Name[butyl(phenoxycarbonyl)amino] prop-2-enoate
PubChem CID87600273
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name[butyl(phenoxycarbonyl)amino] prop-2-enoate
SMILESC=CC(=O)ON(CCCC)C(=O)Oc1ccccc1
InChIInChI=1S/C14H17NO4/c1-3-5-11-15(19-13(16)4-2)14(17)18-12-9-7-6-8-10-12/h4,6-10H,2-3,5,11H2,1H3
InChIKeyGFVFNQIZBZJSQT-UHFFFAOYSA-N
XLogP2.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-butyl-N-methylcarbamate
CID 564973
phenyl N-butyl-N-pent-4-enoylcarbamate
CID 89318268
[4-(N-propylanilino)phenyl] prop-2-enoate
CID 145430713
[butyl-(2-ethyl-3-oxobutanoyl)amino] prop-2-enoate
CID 174524983
N-butyl-N-phenylprop-2-enamide
CID 43619884
phenyl prop-2-enoate;triphenylene
CID 159225619
phenyl N-methyl-N-prop-2-enylcarbamate
CID 66595557
(4-butylphenyl) prop-2-enoate
CID 23635599
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346

Frequently Asked Questions

What is the IUPAC name of [butyl(phenoxycarbonyl)amino] prop-2-enoate?
The IUPAC name of [butyl(phenoxycarbonyl)amino] prop-2-enoate (CID 87600273) is [butyl(phenoxycarbonyl)amino] prop-2-enoate.
What is the SMILES notation for [butyl(phenoxycarbonyl)amino] prop-2-enoate?
The canonical SMILES for [butyl(phenoxycarbonyl)amino] prop-2-enoate is C=CC(=O)ON(CCCC)C(=O)Oc1ccccc1.
What is the InChIKey of [butyl(phenoxycarbonyl)amino] prop-2-enoate?
The InChIKey is GFVFNQIZBZJSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-3-5-11-15(19-13(16)4-2)14(17)18-12-9-7-6-8-10-12/h4,6-10H,2-3,5,11H2,1H3.
What are the key properties of [butyl(phenoxycarbonyl)amino] prop-2-enoate?
[butyl(phenoxycarbonyl)amino] prop-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(phenoxycarbonyl)amino] prop-2-enoate is sourced from PubChem (CID 87600273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).