1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

C11H16FNO8 — CID 54678944

IUPAC1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESNC1(C(=O)O)CC([18F])C1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H8FNO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;6-3-1-5(7,2-3)4(8)9/h2,5,7-10H,1H2;3H,1-2,7H2,(H,8,9)/t2-,5+;/m0./s1/i;6-1
InChIKeyRQPPFOXSPBPBLF-BPNJHKBQSA-N
MW308.25 g/mol
LogP-1.51
Rot. Bonds3

About 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54678944) has the molecular formula C11H16FNO8 and a molecular weight of 308.25 g/mol. Its IUPAC name is 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID54678944
Molecular FormulaC11H16FNO8
Molecular Weight308.25 g/mol
Exact Mass308.09
IUPAC Name1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESNC1(C(=O)O)CC([18F])C1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H8FNO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;6-3-1-5(7,2-3)4(8)9/h2,5,7-10H,1H2;3H,1-2,7H2,(H,8,9)/t2-,5+;/m0./s1/i;6-1
InChIKeyRQPPFOXSPBPBLF-BPNJHKBQSA-N
XLogP-1.51
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.25
LogP ≤ 5-1.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 54678944) is 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is NC1(C(=O)O)CC([18F])C1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is RQPPFOXSPBPBLF-BPNJHKBQSA-N. The full InChI is InChI=1S/C6H8O6.C5H8FNO2/c7-1-2(8)5-3(9)4(10)6(11)12-5;6-3-1-5(7,2-3)4(8)9/h2,5,7-10H,1H2;3H,1-2,7H2,(H,8,9)/t2-,5+;/m0./s1/i;6-1.
What are the key properties of 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 308.25 g/mol, XLogP of -1.51, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).