(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid

C13H14N2O5 — CID 83203653

IUPAC(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESNC(=O)OCCNC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H14N2O5/c14-13(19)20-7-6-15-12(18)10-3-1-2-9(8-10)4-5-11(16)17/h1-5,8H,6-7H2,(H2,14,19)(H,15,18)(H,16,17)/b5-4+
InChIKeyWRAQQFORCNDUCD-SNAWJCMRSA-N
MW278.26 g/mol
LogP0.61
Rot. Bonds6

About (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 83203653) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID83203653
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESNC(=O)OCCNC(=O)c1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H14N2O5/c14-13(19)20-7-6-15-12(18)10-3-1-2-9(8-10)4-5-11(16)17/h1-5,8H,6-7H2,(H2,14,19)(H,15,18)(H,16,17)/b5-4+
InChIKeyWRAQQFORCNDUCD-SNAWJCMRSA-N
XLogP0.61
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 83203374
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
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(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
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3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
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3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
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(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203353
3-[(E)-2-phenylethenyl]-N-propylbenzamide
CID 67215100
3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77033251
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 106383266

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid (CID 83203653) is (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid is NC(=O)OCCNC(=O)c1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is WRAQQFORCNDUCD-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2O5/c14-13(19)20-7-6-15-12(18)10-3-1-2-9(8-10)4-5-11(16)17/h1-5,8H,6-7H2,(H2,14,19)(H,15,18)(H,16,17)/b5-4+.
What are the key properties of (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 278.26 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 83203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).