3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 76907075

IUPAC3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCOCCN(C(=O)c1cccc(C=CC(=O)O)c1)C1CC1
InChIInChI=1S/C16H19NO4/c1-21-10-9-17(14-6-7-14)16(20)13-4-2-3-12(11-13)5-8-15(18)19/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyWNJHBRBYFAGLPD-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.04
Rot. Bonds7

About 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid

3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907075) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76907075
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCOCCN(C(=O)c1cccc(C=CC(=O)O)c1)C1CC1
InChIInChI=1S/C16H19NO4/c1-21-10-9-17(14-6-7-14)16(20)13-4-2-3-12(11-13)5-8-15(18)19/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyWNJHBRBYFAGLPD-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
2-bromo-4-[cyclopropyl(2-methoxyethyl)carbamoyl]benzoic acid
CID 166289589
N-cyclopropyl-N-(2-methoxyethyl)-3H-benzimidazole-5-carboxamide
CID 54876843
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
(E)-3-[5-[cyclopropyl(2-hydroxyethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476873
3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77109100
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid (CID 76907075) is 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid is COCCN(C(=O)c1cccc(C=CC(=O)O)c1)C1CC1.
What is the InChIKey of 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is WNJHBRBYFAGLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-10-9-17(14-6-7-14)16(20)13-4-2-3-12(11-13)5-8-15(18)19/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).