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

C7H12FNO2 — CID 122672325

IUPAC(1S,3R,4S)-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-/m0/s1
InChIKeyDJMJPNFMFNWAHJ-JKUQZMGJSA-N
MW161.18 g/mol
LogP0.54
Rot. Bonds1

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

(1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid (PubChem CID 122672325) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid
PubChem CID122672325
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name(1S,3R,4S)-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-/m0/s1
InChIKeyDJMJPNFMFNWAHJ-JKUQZMGJSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid (CID 122672325) is (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-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 (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
The InChIKey is DJMJPNFMFNWAHJ-JKUQZMGJSA-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-/m0/s1.
What are the key properties of (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid?
(1S,3R,4S)-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 (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 122672325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).