4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid

C15H19NO3 — CID 64862917

IUPAC4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
SMILESCC1(C)C(Nc2ccc(C(=O)O)cc2)C2CCOC21
InChIInChI=1S/C15H19NO3/c1-15(2)12(11-7-8-19-13(11)15)16-10-5-3-9(4-6-10)14(17)18/h3-6,11-13,16H,7-8H2,1-2H3,(H,17,18)
InChIKeySYDZHEDJRRLHDE-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.61
Rot. Bonds3

About 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid

4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid (PubChem CID 64862917) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
PubChem CID64862917
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
SMILESCC1(C)C(Nc2ccc(C(=O)O)cc2)C2CCOC21
InChIInChI=1S/C15H19NO3/c1-15(2)12(11-7-8-19-13(11)15)16-10-5-3-9(4-6-10)14(17)18/h3-6,11-13,16H,7-8H2,1-2H3,(H,17,18)
InChIKeySYDZHEDJRRLHDE-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 125132974
7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865047
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
CID 119186592
7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872042
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
CID 124682594
3-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-4-fluorobenzoic acid
CID 64865568
N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-4-fluorophenyl]acetamide
CID 64863306
methyl N-[3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]phenyl]carbamate
CID 64865467
N-(4-fluoro-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862761
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864459
4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
CID 64864864

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid?
The IUPAC name of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid (CID 64862917) is 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid?
The canonical SMILES for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid is CC1(C)C(Nc2ccc(C(=O)O)cc2)C2CCOC21.
What is the InChIKey of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid?
The InChIKey is SYDZHEDJRRLHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2)12(11-7-8-19-13(11)15)16-10-5-3-9(4-6-10)14(17)18/h3-6,11-13,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid?
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid is sourced from PubChem (CID 64862917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).