3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester

C12H13NO4 — CID 10537702

IUPAC2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESC1=CC(=CC(=C1)C(=O)N)/C=C/C(=O)OCCO
InChIInChI=1S/C12H13NO4/c13-12(16)10-3-1-2-9(8-10)4-5-11(15)17-7-6-14/h1-5,8,14H,6-7H2,(H2,13,16)/b5-4+
InChIKeyPKRNSRQUWAACBR-SNAWJCMRSA-N
MW235.24 g/mol
LogP0.40
Rot. Bonds6

About 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester

3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester (PubChem CID 10537702) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester
PubChem CID10537702
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESC1=CC(=CC(=C1)C(=O)N)/C=C/C(=O)OCCO
InChIInChI=1S/C12H13NO4/c13-12(16)10-3-1-2-9(8-10)4-5-11(15)17-7-6-14/h1-5,8,14H,6-7H2,(H2,13,16)/b5-4+
InChIKeyPKRNSRQUWAACBR-SNAWJCMRSA-N
XLogP0.40
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity301

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester?
The IUPAC name of 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester (CID 10537702) is 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate.
What is the SMILES notation for 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester?
The canonical SMILES for 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester is C1=CC(=CC(=C1)C(=O)N)/C=C/C(=O)OCCO.
What is the InChIKey of 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester?
The InChIKey is PKRNSRQUWAACBR-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13NO4/c13-12(16)10-3-1-2-9(8-10)4-5-11(15)17-7-6-14/h1-5,8,14H,6-7H2,(H2,13,16)/b5-4+.
What are the key properties of 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester?
3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester has a molecular weight of 235.24 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-Carbamoyl-phenyl)-acrylic acid 2-hydroxy-ethyl ester is sourced from PubChem (CID 10537702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).