(1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C12H21FN2O2 — CID 175368033

IUPAC(1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)C[C@]12CC[C@H](C[C@@H](N)[C@H]1F)N2C(=O)O
InChIInChI=1S/C12H21FN2O2/c1-7(2)6-12-4-3-8(15(12)11(16)17)5-9(14)10(12)13/h7-10H,3-6,14H2,1-2H3,(H,16,17)/t8-,9-,10-,12-/m1/s1
InChIKeyFPJCTEPHODGHHW-DNRKLUKYSA-N
MW244.31 g/mol
LogP1.98
Rot. Bonds2

About (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175368033) has the molecular formula C12H21FN2O2 and a molecular weight of 244.31 g/mol. Its IUPAC name is (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID175368033
Molecular FormulaC12H21FN2O2
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Name(1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)C[C@]12CC[C@H](C[C@@H](N)[C@H]1F)N2C(=O)O
InChIInChI=1S/C12H21FN2O2/c1-7(2)6-12-4-3-8(15(12)11(16)17)5-9(14)10(12)13/h7-10H,3-6,14H2,1-2H3,(H,16,17)/t8-,9-,10-,12-/m1/s1
InChIKeyFPJCTEPHODGHHW-DNRKLUKYSA-N
XLogP1.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 175368033) is (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(C)C[C@]12CC[C@H](C[C@@H](N)[C@H]1F)N2C(=O)O.
What is the InChIKey of (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FPJCTEPHODGHHW-DNRKLUKYSA-N. The full InChI is InChI=1S/C12H21FN2O2/c1-7(2)6-12-4-3-8(15(12)11(16)17)5-9(14)10(12)13/h7-10H,3-6,14H2,1-2H3,(H,16,17)/t8-,9-,10-,12-/m1/s1.
What are the key properties of (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R)-3-amino-2-fluoro-1-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175368033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).