2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C14H14FNO4S — CID 67720730

IUPAC2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)CC(Sc2cccc(F)c2)C2C(C(=O)O)C21
InChIInChI=1S/C14H14FNO4S/c15-6-2-1-3-7(4-6)21-8-5-14(16,13(19)20)11-9(8)10(11)12(17)18/h1-4,8-11H,5,16H2,(H,17,18)(H,19,20)
InChIKeyVACPMLJYMFOLOX-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.42
Rot. Bonds4

About 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid

2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 67720730) has the molecular formula C14H14FNO4S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID67720730
Molecular FormulaC14H14FNO4S
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESNC1(C(=O)O)CC(Sc2cccc(F)c2)C2C(C(=O)O)C21
InChIInChI=1S/C14H14FNO4S/c15-6-2-1-3-7(4-6)21-8-5-14(16,13(19)20)11-9(8)10(11)12(17)18/h1-4,8-11H,5,16H2,(H,17,18)(H,19,20)
InChIKeyVACPMLJYMFOLOX-UHFFFAOYSA-N
XLogP1.42
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 67720730) is 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid is NC1(C(=O)O)CC(Sc2cccc(F)c2)C2C(C(=O)O)C21.
What is the InChIKey of 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is VACPMLJYMFOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO4S/c15-6-2-1-3-7(4-6)21-8-5-14(16,13(19)20)11-9(8)10(11)12(17)18/h1-4,8-11H,5,16H2,(H,17,18)(H,19,20).
What are the key properties of 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-fluorophenyl)sulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 67720730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).