3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid

C14H17NO3 — CID 106703341

IUPAC3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1CC1(C)C
InChIInChI=1S/C14H17NO3/c1-8-4-5-9(13(17)18)6-11(8)15-12(16)10-7-14(10,2)3/h4-6,10H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVUFXBLBABVDLDB-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.68
Rot. Bonds3

About 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid

3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid (PubChem CID 106703341) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
PubChem CID106703341
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1CC1(C)C
InChIInChI=1S/C14H17NO3/c1-8-4-5-9(13(17)18)6-11(8)15-12(16)10-7-14(10,2)3/h4-6,10H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVUFXBLBABVDLDB-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-N-(5-fluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 137467542
(1S)-N-(4,5-difluoro-2-methylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 144562744
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
CID 7920453
4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
CID 107175125
N-(5-amino-2,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 107000303
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002397
N-(3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 142139322
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid (CID 106703341) is 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C1CC1(C)C.
What is the InChIKey of 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid?
The InChIKey is VUFXBLBABVDLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-4-5-9(13(17)18)6-11(8)15-12(16)10-7-14(10,2)3/h4-6,10H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid?
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 106703341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).