3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid

C16H19NO4 — CID 124682594

IUPAC3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
SMILESCC1(C)[C@H](NC(=O)c2cccc(C(=O)O)c2)[C@H]2CCO[C@@H]21
InChIInChI=1S/C16H19NO4/c1-16(2)12(11-6-7-21-13(11)16)17-14(18)9-4-3-5-10(8-9)15(19)20/h3-5,8,11-13H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+/m1/s1
InChIKeyKBQNHONXSKNBHB-UPJWGTAASA-N
MW289.33 g/mol
LogP1.93
Rot. Bonds3

About 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid

3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid (PubChem CID 124682594) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
PubChem CID124682594
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid
SMILESCC1(C)[C@H](NC(=O)c2cccc(C(=O)O)c2)[C@H]2CCO[C@@H]21
InChIInChI=1S/C16H19NO4/c1-16(2)12(11-6-7-21-13(11)16)17-14(18)9-4-3-5-10(8-9)15(19)20/h3-5,8,11-13H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+/m1/s1
InChIKeyKBQNHONXSKNBHB-UPJWGTAASA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid with MolForge

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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
4-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)carbamoyl]benzoic acid
CID 119186592
6-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119185912
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
CID 102554705
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
2-[4-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]-2-ethoxyphenoxy]acetic acid
CID 125132804
2-amino-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)benzamide
CID 119945623
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
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
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-phenylcyclopropyl)urea
CID 97216512
N-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carboxamide
CID 124779600
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
CID 100904472

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid (CID 124682594) is 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid is CC1(C)[C@H](NC(=O)c2cccc(C(=O)O)c2)[C@H]2CCO[C@@H]21.
What is the InChIKey of 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid?
The InChIKey is KBQNHONXSKNBHB-UPJWGTAASA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)12(11-6-7-21-13(11)16)17-14(18)9-4-3-5-10(8-9)15(19)20/h3-5,8,11-13H,6-7H2,1-2H3,(H,17,18)(H,19,20)/t11-,12-,13+/m1/s1.
What are the key properties of 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid?
3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 124682594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).