2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid

C13H21NO4 — CID 79608218

IUPAC2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
SMILESCC(C)OC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H21NO4/c1-8(2)18-13(17)14-10-3-4-11(14)6-9(5-10)7-12(15)16/h8-11H,3-7H2,1-2H3,(H,15,16)
InChIKeyMLVFBULEKVNSCV-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.25
Rot. Bonds3

About 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid

2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid (PubChem CID 79608218) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
PubChem CID79608218
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
SMILESCC(C)OC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H21NO4/c1-8(2)18-13(17)14-10-3-4-11(14)6-9(5-10)7-12(15)16/h8-11H,3-7H2,1-2H3,(H,15,16)
InChIKeyMLVFBULEKVNSCV-UHFFFAOYSA-N
XLogP2.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(-)-Ecgonine methyl ester
CID 104904
8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-hydroxy-8-methyl-, methyl ester, (1R,2R,3S,5S)-
CID 443844
Methyl 3-hydroxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylate
CID 251884
methyl (1R,2S,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14151193
Ecgonine methyl ester hydrochloride
CID 162352
Ecgonine ethyl ester
CID 18656861
2-{8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
CID 70224725
Methyl 3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 44246733
methyl (3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44385764
CID 14808811
CID 14808811
methyl (2R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59938006
Ethyl 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetate
CID 53795717

Frequently Asked Questions

What is the IUPAC name of 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The IUPAC name of 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid (CID 79608218) is 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid.
What is the SMILES notation for 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The canonical SMILES for 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid is CC(C)OC(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
The InChIKey is MLVFBULEKVNSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)18-13(17)14-10-3-4-11(14)6-9(5-10)7-12(15)16/h8-11H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid?
2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid has a molecular weight of 255.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid is sourced from PubChem (CID 79608218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).