(3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate

C6H8FNO2 — CID 153439502

IUPAC(3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate
SMILES[NH3+][C@H]1CC(C(=O)[O-])=C[C@@H]1F
InChIInChI=1S/C6H8FNO2/c7-4-1-3(6(9)10)2-5(4)8/h1,4-5H,2,8H2,(H,9,10)/t4-,5-/m0/s1
InChIKeyWHEACSFKCOMSQA-WHFBIAKZSA-N
MW145.13 g/mol
LogP-1.99
Rot. Bonds1

About (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate

(3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate (PubChem CID 153439502) has the molecular formula C6H8FNO2 and a molecular weight of 145.13 g/mol. Its IUPAC name is (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate.

Molecular Properties

Compound Name(3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate
PubChem CID153439502
Molecular FormulaC6H8FNO2
Molecular Weight145.13 g/mol
Exact Mass145.05
IUPAC Name(3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate
SMILES[NH3+][C@H]1CC(C(=O)[O-])=C[C@@H]1F
InChIInChI=1S/C6H8FNO2/c7-4-1-3(6(9)10)2-5(4)8/h1,4-5H,2,8H2,(H,9,10)/t4-,5-/m0/s1
InChIKeyWHEACSFKCOMSQA-WHFBIAKZSA-N
XLogP-1.99
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.13
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-azaniumyl-3-hydroxycyclopentene-1-carboxylate
CID 153439504
(3S,4S)-4-azaniumyl-3-hydroxycyclopentene-1-carboxylate
CID 139579440
sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane
CID 157076217
2-azaniumyl-2-(2-methylidenecyclopropyl)acetate
CID 25203707
potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate
CID 23663548
methyl 2-oxo-2-(3,4,6-trifluorocyclohexa-1,5-dien-1-yl)acetate
CID 123849232
(3R,4S,5R)-5-[(1S)-1-carboxy-2,2-difluoro-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-carboxylate
CID 91928462
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
sodium 3-oxocyclohexene-1-carboxylate
CID 169189792
aluminum tris(cycloheptene-1-carboxylate)
CID 22604888
sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
CID 67083304
3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 20686763

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate?
The IUPAC name of (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate (CID 153439502) is (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate.
What is the SMILES notation for (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate?
The canonical SMILES for (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate is [NH3+][C@H]1CC(C(=O)[O-])=C[C@@H]1F.
What is the InChIKey of (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate?
The InChIKey is WHEACSFKCOMSQA-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8FNO2/c7-4-1-3(6(9)10)2-5(4)8/h1,4-5H,2,8H2,(H,9,10)/t4-,5-/m0/s1.
What are the key properties of (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate?
(3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate has a molecular weight of 145.13 g/mol, XLogP of -1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-azaniumyl-3-fluorocyclopentene-1-carboxylate is sourced from PubChem (CID 153439502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).