3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

C15H18N2O4 — CID 80714704

IUPAC3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NC1CC2CCC1O2
InChIInChI=1S/C15H18N2O4/c1-8-3-2-4-10(14(18)19)13(8)17-15(20)16-11-7-9-5-6-12(11)21-9/h2-4,9,11-12H,5-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJWGZWVLLSGXUKI-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.13
Rot. Bonds3

About 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (PubChem CID 80714704) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
PubChem CID80714704
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)NC1CC2CCC1O2
InChIInChI=1S/C15H18N2O4/c1-8-3-2-4-10(14(18)19)13(8)17-15(20)16-11-7-9-5-6-12(11)21-9/h2-4,9,11-12H,5-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyJWGZWVLLSGXUKI-UHFFFAOYSA-N
XLogP2.13
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylcarbamoylamino)-3-methylbenzoic acid
CID 61187186
3-methyl-2-[(4-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61184202
2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714501
2-(1-cyclopropylethylcarbamoylamino)-3-methylbenzoic acid
CID 61197742
1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
3-fluoro-2-(methylamino)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80732424
3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 63113628
2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)quinoline-5-carboxylic acid
CID 80715673
2-[(3-hydroxycyclobutyl)amino]-3-methylbenzoic acid
CID 107112271
2-[(2-cyclopropylacetyl)amino]-3-methylbenzoic acid
CID 43358339
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (CID 80714704) is 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)NC1CC2CCC1O2.
What is the InChIKey of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is JWGZWVLLSGXUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8-3-2-4-10(14(18)19)13(8)17-15(20)16-11-7-9-5-6-12(11)21-9/h2-4,9,11-12H,5-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80714704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).