(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid

C11H16O4 — CID 165478572

IUPAC(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C[C@@H]2CC[C@@H](C2)C1
InChIInChI=1S/C11H16O4/c1-15-10(14)11(9(12)13)5-7-2-3-8(4-7)6-11/h7-8H,2-6H2,1H3,(H,12,13)/t7-,8+,11?
InChIKeyYJDHFSYHNCUEAL-OQJHAAMPSA-N
MW212.24 g/mol
LogP1.44
Rot. Bonds2

About (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid

(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 165478572) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID165478572
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
SMILESCOC(=O)C1(C(=O)O)C[C@@H]2CC[C@@H](C2)C1
InChIInChI=1S/C11H16O4/c1-15-10(14)11(9(12)13)5-7-2-3-8(4-7)6-11/h7-8H,2-6H2,1H3,(H,12,13)/t7-,8+,11?
InChIKeyYJDHFSYHNCUEAL-OQJHAAMPSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
methyl tricyclo[5.3.1.04,9]undecane-1-carboxylate
CID 134204201
1-methoxycarbonyl-3,3-dimethylcyclobutane-1-carboxylic acid
CID 115017052
methyl 2-ethylbicyclo[2.2.1]heptane-2-carboxylate
CID 174441667
1-(cyclopropylmethyl)-4-methoxycarbonylpiperidine-4-carboxylic acid
CID 165478570
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
methyl 1-hydroxycyclopropane-1-carboxylate
CID 2733178
methyl 1-hydroxy-3,4-dimethylcyclohexane-1-carboxylate
CID 64744701
3-methoxycyclohexane-1,1-dicarboxylic acid
CID 18968479
methyl 3-ethylbicyclo[3.3.1]nonane-1-carboxylate
CID 123912108

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid (CID 165478572) is (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid is COC(=O)C1(C(=O)O)C[C@@H]2CC[C@@H](C2)C1.
What is the InChIKey of (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is YJDHFSYHNCUEAL-OQJHAAMPSA-N. The full InChI is InChI=1S/C11H16O4/c1-15-10(14)11(9(12)13)5-7-2-3-8(4-7)6-11/h7-8H,2-6H2,1H3,(H,12,13)/t7-,8+,11?.
What are the key properties of (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid?
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 165478572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).