(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C13H21NO4 — CID 50999080

IUPAC(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(C(=O)O)C2
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-4-5-10(14)7-8(6-9)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10+
InChIKeyHKXICUDOIXLKLJ-PBINXNQUSA-N
MW255.31 g/mol
LogP2.25
Rot. Bonds1

About (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 50999080) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID50999080
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(C(=O)O)C2
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-4-5-10(14)7-8(6-9)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10+
InChIKeyHKXICUDOIXLKLJ-PBINXNQUSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

2-{8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
CID 70224725
rac-(1R,2S,4R,6S)-9-[(tert-butoxy)carbonyl]-9-azatricyclo[4.2.1.0,2,4]nonane-4-carboxylic acid
CID 138008219
3-((2R)-1-((tert-butoxy)carbonyl)piperidin-2-yl)propanoic acid
CID 7145558
5-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)pentanoic acid
CID 10731873
3-((2S)-1-((tert-butoxy)carbonyl)pyrrolidin-2-yl)propanoic acid
CID 10824137
8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 18507025
5-(Tert-butoxycarbonyl)-5-azaspiro[3.4]octane-2-carboxylic acid
CID 56962184
1-((Tert-butoxy)carbonyl)-4-cyclopentylpiperidine-4-carboxylic acid
CID 59527883
8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 66801490
3-Tropanecarboxylic acid hydrochloride
CID 67400496
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-cyclohexylpyrrolidine-3-carboxylic acid
CID 97640916
rac-(1R,6R,7R)-2-((tert-butoxy)carbonyl)-2-azabicyclo(4.1.0)heptane-7-carboxylic acid
CID 50986428

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 50999080) is (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(C(=O)O)C2.
What is the InChIKey of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is HKXICUDOIXLKLJ-PBINXNQUSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-4-5-10(14)7-8(6-9)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10+.
What are the key properties of (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 50999080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).