3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid

C14H17NO3 — CID 113352929

IUPAC3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
SMILESCCC1(CNC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H17NO3/c1-2-14(6-7-14)9-15-12(16)10-4-3-5-11(8-10)13(17)18/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQGHMXVIBJQRPFA-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.30
Rot. Bonds5

About 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid

3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid (PubChem CID 113352929) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
PubChem CID113352929
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
SMILESCCC1(CNC(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C14H17NO3/c1-2-14(6-7-14)9-15-12(16)10-4-3-5-11(8-10)13(17)18/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)(H,17,18)
InChIKeyQGHMXVIBJQRPFA-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-propylcyclopropyl)methyl]benzamide
CID 103762150
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
N-[(1-ethylcyclopropyl)methyl]-3-methyl-4-(methylamino)benzamide
CID 114101897
2-bromo-N-[(1-ethylcyclopropyl)methyl]pyridine-4-carboxamide
CID 103755954
N-[(1-ethylcyclopropyl)methyl]-2,3-dihydroxybenzamide
CID 104931813
2,6-dichloro-N-[(1-ethylcyclopropyl)methyl]pyridine-4-carboxamide
CID 103737223
N-[(1-ethylcyclopropyl)methyl]-2-iodo-3-methylbenzamide
CID 103737209
N-[(1-ethylcyclopropyl)methyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102737434
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-hydroxybenzamide
CID 115456719
5-[(1-ethylcyclobutyl)methylcarbamoyl]furan-3-carboxylic acid
CID 104623369
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 114758444
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-(trifluoromethyl)benzamide
CID 114758864

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid (CID 113352929) is 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid is CCC1(CNC(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid?
The InChIKey is QGHMXVIBJQRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-14(6-7-14)9-15-12(16)10-4-3-5-11(8-10)13(17)18/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid?
3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 113352929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).