(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C12H18FNO4 — CID 155291574

IUPAC(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)[C@H]2C[C@@H]1CC2F
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-11(17)14-6-4-7(8(13)5-6)9(14)10(15)16/h6-9H,4-5H2,1-3H3,(H,15,16)/t6-,7+,8?,9?/m1/s1
InChIKeyZZOLHPFGDKIOCE-DKATWDMPSA-N
MW259.28 g/mol
LogP1.81
Rot. Bonds1

About (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 155291574) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID155291574
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)[C@H]2C[C@@H]1CC2F
InChIInChI=1S/C12H18FNO4/c1-12(2,3)18-11(17)14-6-4-7(8(13)5-6)9(14)10(15)16/h6-9H,4-5H2,1-3H3,(H,15,16)/t6-,7+,8?,9?/m1/s1
InChIKeyZZOLHPFGDKIOCE-DKATWDMPSA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxylic acid
CID 90415509
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 124662559
3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171373015
2-O-tert-butyl 3-O-ethyl 5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 144701021
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 155291574) is (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)[C@H]2C[C@@H]1CC2F.
What is the InChIKey of (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is ZZOLHPFGDKIOCE-DKATWDMPSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-12(2,3)18-11(17)14-6-4-7(8(13)5-6)9(14)10(15)16/h6-9H,4-5H2,1-3H3,(H,15,16)/t6-,7+,8?,9?/m1/s1.
What are the key properties of (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 259.28 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 155291574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).