4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid

C23H29FO3 — CID 163779750

IUPAC4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
SMILESC[C@@H]1C[C@@]1(C)c1cc(C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FO3/c1-13-8-22(13,2)18-6-17(21(25)26)19(24)7-20(18)27-12-23-9-14-3-15(10-23)5-16(4-14)11-23/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26)/t13-,14?,15?,16?,22-,23?/m1/s1
InChIKeyMNPZZIKJOYSZFP-YJKOJTSMSA-N
MW372.48 g/mol
LogP5.42
Rot. Bonds5

About 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid

4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid (PubChem CID 163779750) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
PubChem CID163779750
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Name4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid
SMILESC[C@@H]1C[C@@]1(C)c1cc(C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FO3/c1-13-8-22(13,2)18-6-17(21(25)26)19(24)7-20(18)27-12-23-9-14-3-15(10-23)5-16(4-14)11-23/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26)/t13-,14?,15?,16?,22-,23?/m1/s1
InChIKeyMNPZZIKJOYSZFP-YJKOJTSMSA-N
XLogP5.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
tert-butyl 4-(1-adamantylmethoxy)-2-fluoro-5-iodobenzoate
CID 86703626
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid?
The IUPAC name of 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid (CID 163779750) is 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid is C[C@@H]1C[C@@]1(C)c1cc(C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid?
The InChIKey is MNPZZIKJOYSZFP-YJKOJTSMSA-N. The full InChI is InChI=1S/C23H29FO3/c1-13-8-22(13,2)18-6-17(21(25)26)19(24)7-20(18)27-12-23-9-14-3-15(10-23)5-16(4-14)11-23/h6-7,13-16H,3-5,8-12H2,1-2H3,(H,25,26)/t13-,14?,15?,16?,22-,23?/m1/s1.
What are the key properties of 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid?
4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid has a molecular weight of 372.48 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-5-[(1R,2R)-1,2-dimethylcyclopropyl]-2-fluorobenzoic acid is sourced from PubChem (CID 163779750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).