3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid

C16H21NO3 — CID 79356881

IUPAC3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid
SMILESCC1(C)C(CNC(=O)c2cccc(C(=O)O)c2)C1(C)C
InChIInChI=1S/C16H21NO3/c1-15(2)12(16(15,3)4)9-17-13(18)10-6-5-7-11(8-10)14(19)20/h5-8,12H,9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyJBSRGOOQVYWTLA-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds4

About 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid

3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid (PubChem CID 79356881) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid
PubChem CID79356881
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid
SMILESCC1(C)C(CNC(=O)c2cccc(C(=O)O)c2)C1(C)C
InChIInChI=1S/C16H21NO3/c1-15(2)12(16(15,3)4)9-17-13(18)10-6-5-7-11(8-10)14(19)20/h5-8,12H,9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyJBSRGOOQVYWTLA-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dimethylcarbamoylamino)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 136539124
3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
CID 113352929
3-[2-(dimethylcarbamoylamino)ethylcarbamoyl]benzoic acid
CID 83115246
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 79362938
3-(ethylcarbamoylcarbamoyl)benzoic acid
CID 174419235
2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359338
3-[[(1S,2R,4R,6R)-2,6-dihydroxy-2-methyl-4-phenylcyclononyl]methylcarbamoyl]benzoic acid
CID 129457945
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid (CID 79356881) is 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid is CC1(C)C(CNC(=O)c2cccc(C(=O)O)c2)C1(C)C.
What is the InChIKey of 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid?
The InChIKey is JBSRGOOQVYWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2)12(16(15,3)4)9-17-13(18)10-6-5-7-11(8-10)14(19)20/h5-8,12H,9H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid?
3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 79356881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).