3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid

C10H10FNO2 — CID 140688632

IUPAC3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid
SMILESN[C@@H]1C[C@H]1c1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H10FNO2/c11-8-2-1-5(10(13)14)3-6(8)7-4-9(7)12/h1-3,7,9H,4,12H2,(H,13,14)/t7-,9+/m0/s1
InChIKeyHXPHDRCSLQXNHX-IONNQARKSA-N
MW195.19 g/mol
LogP1.34
Rot. Bonds2

About 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid

3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid (PubChem CID 140688632) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid
PubChem CID140688632
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid
SMILESN[C@@H]1C[C@H]1c1cc(C(=O)O)ccc1F
InChIInChI=1S/C10H10FNO2/c11-8-2-1-5(10(13)14)3-6(8)7-4-9(7)12/h1-3,7,9H,4,12H2,(H,13,14)/t7-,9+/m0/s1
InChIKeyHXPHDRCSLQXNHX-IONNQARKSA-N
XLogP1.34
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S,2S)-2-aminocyclopropyl]benzoic acid
CID 124506637
4-[(1S,2R)-2-aminocyclopropyl]benzoic acid;hydrochloride
CID 140688673
3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
CID 162344495
3-[(3-aminocyclopentyl)amino]-4-fluorobenzoic acid
CID 79461554
N-(2-aminocyclopropyl)-3,4-difluorobenzamide
CID 43593845
4-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-3-fluorobenzoic acid
CID 79208389
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
CID 124564050
4-fluoro-3-isocyanobenzoic acid
CID 59847705
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
trans-(1S,2S)-2-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylic acid
CID 96658212
3-[(2-aminocyclohexanecarbonyl)amino]-4-fluorobenzoic acid
CID 64823949
(1R,8R)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 101172499

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid (CID 140688632) is 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid is N[C@@H]1C[C@H]1c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid?
The InChIKey is HXPHDRCSLQXNHX-IONNQARKSA-N. The full InChI is InChI=1S/C10H10FNO2/c11-8-2-1-5(10(13)14)3-6(8)7-4-9(7)12/h1-3,7,9H,4,12H2,(H,13,14)/t7-,9+/m0/s1.
What are the key properties of 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid?
3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid has a molecular weight of 195.19 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid is sourced from PubChem (CID 140688632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).