3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 77109100

IUPAC3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC1CC(O)C1)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-17(10-12-8-14(18)9-12)16(21)13-4-2-3-11(7-13)5-6-15(19)20/h2-7,12,14,18H,8-10H2,1H3,(H,19,20)
InChIKeyVXFSESLJRANFPR-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.63
Rot. Bonds5

About 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid

3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 77109100) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID77109100
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC1CC(O)C1)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-17(10-12-8-14(18)9-12)16(21)13-4-2-3-11(7-13)5-6-15(19)20/h2-7,12,14,18H,8-10H2,1H3,(H,19,20)
InChIKeyVXFSESLJRANFPR-UHFFFAOYSA-N
XLogP1.63
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
3-[4-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913980
3-[3-[cyclopropyl(2-methoxyethyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907075
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
3-(3-chloro-4-methylphenyl)-N-[(3-hydroxycyclobutyl)methyl]-N-methylprop-2-enamide
CID 77109120

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid (CID 77109100) is 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid is CN(CC1CC(O)C1)C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is VXFSESLJRANFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(10-12-8-14(18)9-12)16(21)13-4-2-3-11(7-13)5-6-15(19)20/h2-7,12,14,18H,8-10H2,1H3,(H,19,20).
What are the key properties of 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid?
3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77109100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).