2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate

C12H13NO4 — CID 10537702

IUPAC2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESNC(=O)c1cccc(/C=C/C(=O)OCCO)c1
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
LogP0.33
Rot. Bonds5

About 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate

2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate (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 Name2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
PubChem CID10537702
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate
SMILESNC(=O)c1cccc(/C=C/C(=O)OCCO)c1
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
XLogP0.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.33
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

Benzadox
CID 21322
3-(3-Carbamoyl-phenyl)-2-cyano-acrylic acid ethyl ester
CID 10776667
3-(3-Carbamoyl-phenyl)-acrylic acid methyl ester
CID 10130452
3-(5-Carbamoyl-2-methyl-phenyl)-acrylic acid ethyl ester
CID 10489808
3-(3-Carbamoyl-phenyl)-acrylic acid ethyl ester
CID 10632653
3-(3-Carbamoyl-5-hydroxymethyl-phenyl)-acrylic acid ethyl ester
CID 10848214
(E)-4-ethoxy-4-oxobut-2-enoic acid;3-(trifluoromethyl)benzamide
CID 67691399
3-(3-Methoxyprop-1-enyl)-5-(trifluoromethyl)benzamide
CID 68795356
Ethyl 3-(3-carbamoyl-2,4-difluorophenyl)prop-2-enoate
CID 142696970
3-(3-Carbamoyl-4-fluorophenyl)prop-2-enoic acid
CID 61529051
(E)-3-(3-carbamoyl-4-fluorophenyl)prop-2-enoic acid
CID 82236991
2-[(5-Carbamoyl-2-fluorophenyl)methoxy]acetic acid
CID 116414546

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
The IUPAC name of 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate (CID 10537702) is 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
The canonical SMILES for 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate is NC(=O)c1cccc(/C=C/C(=O)OCCO)c1.
What is the InChIKey of 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
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 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate?
2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (E)-3-(3-carbamoylphenyl)prop-2-enoate is sourced from PubChem (CID 10537702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).