3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid

C11H12FNO2 — CID 162344495

IUPAC3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
SMILESN[C@@H](c1cc(C(=O)O)ccc1F)C1CC1
InChIInChI=1S/C11H12FNO2/c12-9-4-3-7(11(14)15)5-8(9)10(13)6-1-2-6/h3-6,10H,1-2,13H2,(H,14,15)/t10-/m1/s1
InChIKeySPHCRHNMCUPKCN-SNVBAGLBSA-N
MW209.22 g/mol
LogP1.93
Rot. Bonds3

About 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid

3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid (PubChem CID 162344495) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
PubChem CID162344495
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid
SMILESN[C@@H](c1cc(C(=O)O)ccc1F)C1CC1
InChIInChI=1S/C11H12FNO2/c12-9-4-3-7(11(14)15)5-8(9)10(13)6-1-2-6/h3-6,10H,1-2,13H2,(H,14,15)/t10-/m1/s1
InChIKeySPHCRHNMCUPKCN-SNVBAGLBSA-N
XLogP1.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[amino(cyclopropyl)methyl]-4-fluorophenol
CID 55296615
3-[(R)-amino(cyclobutyl)methyl]-5-fluoro-4-hydroxybenzoic acid;hydrochloride
CID 171259466
(5-bromo-2-fluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 155487191
2-[(R)-amino(cyclopropyl)methyl]-5-fluorobenzoic acid
CID 131869097
4-[amino-(5-bromo-2-fluorophenyl)methyl]cyclohexan-1-ol
CID 116941875
4-[amino-(2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 116938812
3-(1-aminopentyl)-4-fluorobenzoic acid
CID 138110302
(R)-(5-chloro-2-fluorophenyl)-cyclohexylmethanamine;hydrochloride
CID 171202097
2-[(S)-amino(cyclopropyl)methyl]pyridine-4-carboxylic acid
CID 130665479
(R)-cyclopentyl-[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 171209544
(S)-cyclopentyl-(2-fluoro-5-iodophenyl)methanamine
CID 131551788
cyclobutyl-(2-fluoro-5-methylphenyl)methanamine
CID 64986676

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid (CID 162344495) is 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid is N[C@@H](c1cc(C(=O)O)ccc1F)C1CC1.
What is the InChIKey of 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid?
The InChIKey is SPHCRHNMCUPKCN-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12FNO2/c12-9-4-3-7(11(14)15)5-8(9)10(13)6-1-2-6/h3-6,10H,1-2,13H2,(H,14,15)/t10-/m1/s1.
What are the key properties of 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid?
3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid has a molecular weight of 209.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-amino(cyclopropyl)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 162344495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).