4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

C19H25NO7 — CID 159924090

IUPAC4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.CC1(C(=O)O)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C10H16O4.C9H9NO3/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyNYUAXVUQFBJOJY-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.94
Rot. Bonds4

About 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid (PubChem CID 159924090) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
PubChem CID159924090
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1.CC1(C(=O)O)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C10H16O4.C9H9NO3/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyNYUAXVUQFBJOJY-UHFFFAOYSA-N
XLogP2.94
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
trans-(1S,3R)-3-[(4-acetylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6941969
4-(4-acetamidoanilino)benzoic acid
CID 11425691
trans-(1S,3R)-3-[(3-bromophenyl)carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 51921818
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
6-(4-acetamidobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175388
(1S)-3-[(3-fluorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19577220
3-[(3-chlorophenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 15468644
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The IUPAC name of 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid (CID 159924090) is 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid is CC(=O)Nc1ccc(C(=O)O)cc1.CC1(C(=O)O)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
The InChIKey is NYUAXVUQFBJOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.C9H9NO3/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14;1-6(11)10-8-4-2-7(3-5-8)9(12)13/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14);2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid?
4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzoic acid;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 159924090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).