1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

C19H23NO5 — CID 166300798

IUPAC1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOc1ccc(C(NC(=O)C23CC(C(=O)O)(CO2)C3)C2CCC2)cc1
InChIInChI=1S/C19H23NO5/c1-24-14-7-5-13(6-8-14)15(12-3-2-4-12)20-16(21)19-9-18(10-19,11-25-19)17(22)23/h5-8,12,15H,2-4,9-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyLESGXKYIKZDQAM-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.29
Rot. Bonds6

About 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 166300798) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID166300798
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESCOc1ccc(C(NC(=O)C23CC(C(=O)O)(CO2)C3)C2CCC2)cc1
InChIInChI=1S/C19H23NO5/c1-24-14-7-5-13(6-8-14)15(12-3-2-4-12)20-16(21)19-9-18(10-19,11-25-19)17(22)23/h5-8,12,15H,2-4,9-11H2,1H3,(H,20,21)(H,22,23)
InChIKeyLESGXKYIKZDQAM-UHFFFAOYSA-N
XLogP2.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid with MolForge

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Related Compounds

1-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 61253218
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
3-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]oxolane-3-carboxamide
CID 64891982
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253
1-[(2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 166284847
N-[(R)-cyclopentyl(phenyl)methyl]-4-methoxybenzamide
CID 978301
1-cyclobutyl-1-(4-methoxyphenyl)-N-methylmethanamine
CID 43481696
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60701189
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
N-[cyclopropyl-(4-methoxyphenyl)methyl]benzamide
CID 46566275
N-[cyclopropyl-(4-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 46449818
(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 95577043

Frequently Asked Questions

What is the IUPAC name of 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid (CID 166300798) is 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is COc1ccc(C(NC(=O)C23CC(C(=O)O)(CO2)C3)C2CCC2)cc1.
What is the InChIKey of 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is LESGXKYIKZDQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-24-14-7-5-13(6-8-14)15(12-3-2-4-12)20-16(21)19-9-18(10-19,11-25-19)17(22)23/h5-8,12,15H,2-4,9-11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid?
1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 345.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclobutyl-(4-methoxyphenyl)methyl]carbamoyl]-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 166300798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).