(4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C9H14FNO3 — CID 165179483

IUPAC(4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC1(C)C2[C@@H](CO)N(C(=O)O)CC21F
InChIInChI=1S/C9H14FNO3/c1-8(2)6-5(3-12)11(7(13)14)4-9(6,8)10/h5-6,12H,3-4H2,1-2H3,(H,13,14)/t5-,6?,9?/m1/s1
InChIKeyLAHPTJPJPUFYIO-ZZCQVLGYSA-N
MW203.21 g/mol
LogP0.71
Rot. Bonds1

About (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 165179483) has the molecular formula C9H14FNO3 and a molecular weight of 203.21 g/mol. Its IUPAC name is (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID165179483
Molecular FormulaC9H14FNO3
Molecular Weight203.21 g/mol
Exact Mass203.10
IUPAC Name(4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC1(C)C2[C@@H](CO)N(C(=O)O)CC21F
InChIInChI=1S/C9H14FNO3/c1-8(2)6-5(3-12)11(7(13)14)4-9(6,8)10/h5-6,12H,3-4H2,1-2H3,(H,13,14)/t5-,6?,9?/m1/s1
InChIKeyLAHPTJPJPUFYIO-ZZCQVLGYSA-N
XLogP0.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 165179483) is (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC1(C)C2[C@@H](CO)N(C(=O)O)CC21F.
What is the InChIKey of (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is LAHPTJPJPUFYIO-ZZCQVLGYSA-N. The full InChI is InChI=1S/C9H14FNO3/c1-8(2)6-5(3-12)11(7(13)14)4-9(6,8)10/h5-6,12H,3-4H2,1-2H3,(H,13,14)/t5-,6?,9?/m1/s1.
What are the key properties of (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 203.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-fluoro-4-(hydroxymethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 165179483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).