(4S,5R)-4-azaniumyl-5-fluorohexanoate

C6H12FNO2 — CID 71717308

IUPAC(4S,5R)-4-azaniumyl-5-fluorohexanoate
SMILESC[C@@H](F)[C@@H]([NH3+])CCC(=O)[O-]
InChIInChI=1S/C6H12FNO2/c1-4(7)5(8)2-3-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5+/m1/s1
InChIKeyBRMXCZLHKCLKIJ-UHNVWZDZSA-N
MW149.16 g/mol
LogP-1.51
Rot. Bonds4

About (4S,5R)-4-azaniumyl-5-fluorohexanoate

(4S,5R)-4-azaniumyl-5-fluorohexanoate (PubChem CID 71717308) has the molecular formula C6H12FNO2 and a molecular weight of 149.16 g/mol. Its IUPAC name is (4S,5R)-4-azaniumyl-5-fluorohexanoate.

Molecular Properties

Compound Name(4S,5R)-4-azaniumyl-5-fluorohexanoate
PubChem CID71717308
Molecular FormulaC6H12FNO2
Molecular Weight149.16 g/mol
Exact Mass149.09
IUPAC Name(4S,5R)-4-azaniumyl-5-fluorohexanoate
SMILESC[C@@H](F)[C@@H]([NH3+])CCC(=O)[O-]
InChIInChI=1S/C6H12FNO2/c1-4(7)5(8)2-3-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5+/m1/s1
InChIKeyBRMXCZLHKCLKIJ-UHNVWZDZSA-N
XLogP-1.51
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.16
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

copper(1+);4-methylpentanoate
CID 159345928
4-bromopentanoate
CID 19430630
potassium 4-chloropentanoate
CID 162525089
sodium 4-fluoroheptanoate
CID 101279242
propan-2-ylazanium acetate
CID 22623609
(4R)-4-azaniumylhex-5-enoate
CID 15871347
calcium bis(4-fluorononanoate)
CID 101279306
5-bromo-4,5,5-trifluoropentanoate
CID 154255993
(5R)-5-hydroxyhexanoate
CID 7131042
sodium 5-methylhexanoate
CID 58914873
tetrakis(4-ethylhexanoate);tin(4+)
CID 161046368
2-azaniumylpentanedioate;2-oxopentanedioate
CID 158602058

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-azaniumyl-5-fluorohexanoate?
The IUPAC name of (4S,5R)-4-azaniumyl-5-fluorohexanoate (CID 71717308) is (4S,5R)-4-azaniumyl-5-fluorohexanoate.
What is the SMILES notation for (4S,5R)-4-azaniumyl-5-fluorohexanoate?
The canonical SMILES for (4S,5R)-4-azaniumyl-5-fluorohexanoate is C[C@@H](F)[C@@H]([NH3+])CCC(=O)[O-].
What is the InChIKey of (4S,5R)-4-azaniumyl-5-fluorohexanoate?
The InChIKey is BRMXCZLHKCLKIJ-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H12FNO2/c1-4(7)5(8)2-3-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5+/m1/s1.
What are the key properties of (4S,5R)-4-azaniumyl-5-fluorohexanoate?
(4S,5R)-4-azaniumyl-5-fluorohexanoate has a molecular weight of 149.16 g/mol, XLogP of -1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-azaniumyl-5-fluorohexanoate is sourced from PubChem (CID 71717308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).