4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid

C16H19NO4 — CID 122107361

IUPAC4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC12CC2
InChIInChI=1S/C16H19NO4/c1-9(2)21-13-4-3-10(15(19)20)7-12(13)17-14(18)11-8-16(11)5-6-16/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVCLPJRMMWLTLPG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.91
Rot. Bonds5

About 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid

4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid (PubChem CID 122107361) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
PubChem CID122107361
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC12CC2
InChIInChI=1S/C16H19NO4/c1-9(2)21-13-4-3-10(15(19)20)7-12(13)17-14(18)11-8-16(11)5-6-16/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVCLPJRMMWLTLPG-UHFFFAOYSA-N
XLogP2.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122108113
3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
CID 119196264
3-[[(2R)-2-(oxan-4-yl)propanoyl]amino]-4-propan-2-yloxybenzoic acid
CID 129469789
3-[[2-(oxan-4-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196386
3-[(3-methylfuran-2-carbonyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196669
3-[[2-(2,6-dimethylphenyl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 120686173
3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196327
3-[(4-oxo-4-phenylbutanoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196561
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196374
4-propan-2-yloxy-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)benzoic acid
CID 119196623
3-[(2,3-dimethylbenzoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196243
3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196435

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
The IUPAC name of 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid (CID 122107361) is 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)C1CC12CC2.
What is the InChIKey of 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
The InChIKey is VCLPJRMMWLTLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9(2)21-13-4-3-10(15(19)20)7-12(13)17-14(18)11-8-16(11)5-6-16/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid?
4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-3-(spiro[2.2]pentane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 122107361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).