(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C17H19FN2O3 — CID 126642896

IUPAC(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC/C(=C(/F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)O)c1ccccc1
InChIInChI=1S/C17H19FN2O3/c1-10(11-5-3-2-4-6-11)13(18)9-19-16(21)15-8-12-7-14(12)20(15)17(22)23/h2-6,12,14-15H,7-9H2,1H3,(H,19,21)(H,22,23)/b13-10-/t12-,14-,15+/m1/s1
InChIKeyFZAXXFJCHWDZGR-UAPILWALSA-N
MW318.35 g/mol
LogP2.64
Rot. Bonds4

About (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 126642896) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID126642896
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC/C(=C(/F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)O)c1ccccc1
InChIInChI=1S/C17H19FN2O3/c1-10(11-5-3-2-4-6-11)13(18)9-19-16(21)15-8-12-7-14(12)20(15)17(22)23/h2-6,12,14-15H,7-9H2,1H3,(H,19,21)(H,22,23)/b13-10-/t12-,14-,15+/m1/s1
InChIKeyFZAXXFJCHWDZGR-UAPILWALSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 126642896) is (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is C/C(=C(/F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)O)c1ccccc1.
What is the InChIKey of (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is FZAXXFJCHWDZGR-UAPILWALSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-10(11-5-3-2-4-6-11)13(18)9-19-16(21)15-8-12-7-14(12)20(15)17(22)23/h2-6,12,14-15H,7-9H2,1H3,(H,19,21)(H,22,23)/b13-10-/t12-,14-,15+/m1/s1.
What are the key properties of (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 126642896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).