(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid

C7H12FNO2 — CID 68700713

IUPAC(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid
SMILESN[C@@H]1CC[C@@H](C(=O)O)C[C@@H]1F
InChIInChI=1S/C7H12FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h4-6H,1-3,9H2,(H,10,11)/t4-,5+,6-/m1/s1
InChIKeyDJMJPNFMFNWAHJ-NGJCXOISSA-N
MW161.18 g/mol
LogP0.54
Rot. Bonds1

About (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid

(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid (PubChem CID 68700713) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid
PubChem CID68700713
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid
SMILESN[C@@H]1CC[C@@H](C(=O)O)C[C@@H]1F
InChIInChI=1S/C7H12FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h4-6H,1-3,9H2,(H,10,11)/t4-,5+,6-/m1/s1
InChIKeyDJMJPNFMFNWAHJ-NGJCXOISSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Aminocyclohexanecarboxylic acid
CID 171560
4-Aminocyclohexane-1-carboxylic acid hydrochloride
CID 24720880
1,4-Diaminocyclohexanecarboxylic acid
CID 22326256
(1s,4s)-4-Azidocyclohexane-1-carboxylic acid
CID 23154170
2-(4-aminocyclohexyl)acetic Acid
CID 300537
cis-4-Ammoniocyclohexanecarboxylate
CID 40482209
rac-2-((1R,3S)-3-aminocyclopentyl)acetic acid hydrochloride
CID 155903953
Cis-4-(methylamino)cyclohexanecarboxylic acid
CID 429561
3-(4-aminocyclohexyl)propanoic Acid
CID 4117129
4-Amino-1-methylcyclohexanecarboxylic acid
CID 19004669
3,4-Diaminocyclohexane-1-carboxylic acid
CID 72449309
Diaminocyclohexanecarboxylic acid
CID 91181265

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid (CID 68700713) is (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid is N[C@@H]1CC[C@@H](C(=O)O)C[C@@H]1F.
What is the InChIKey of (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
The InChIKey is DJMJPNFMFNWAHJ-NGJCXOISSA-N. The full InChI is InChI=1S/C7H12FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h4-6H,1-3,9H2,(H,10,11)/t4-,5+,6-/m1/s1.
What are the key properties of (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
(1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid has a molecular weight of 161.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 68700713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).