4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid

C17H21NO4 — CID 119186592

IUPAC4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
SMILESCC1(C)C(NC(=O)c2ccc(C(=O)O)cc2)C2CCCOC21
InChIInChI=1S/C17H21NO4/c1-17(2)13(12-4-3-9-22-14(12)17)18-15(19)10-5-7-11(8-6-10)16(20)21/h5-8,12-14H,3-4,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVUGNXQCSRINLGL-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.32
Rot. Bonds3

About 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid

4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid (PubChem CID 119186592) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
PubChem CID119186592
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
SMILESCC1(C)C(NC(=O)c2ccc(C(=O)O)cc2)C2CCCOC21
InChIInChI=1S/C17H21NO4/c1-17(2)13(12-4-3-9-22-14(12)17)18-15(19)10-5-7-11(8-6-10)16(20)21/h5-8,12-14H,3-4,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVUGNXQCSRINLGL-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 125132974
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-4-pyrazol-1-ylbenzamide
CID 100899001
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid
CID 64865568
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
CID 100899008
6-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119185912
N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 100898999
N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)benzamide
CID 99606040
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
CID 102554705
2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 125132804
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 100908067

Frequently Asked Questions

What is the IUPAC name of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid (CID 119186592) is 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid is CC1(C)C(NC(=O)c2ccc(C(=O)O)cc2)C2CCCOC21.
What is the InChIKey of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid?
The InChIKey is VUGNXQCSRINLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2)13(12-4-3-9-22-14(12)17)18-15(19)10-5-7-11(8-6-10)16(20)21/h5-8,12-14H,3-4,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid?
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 119186592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).