(2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

C17H27NO3 — CID 124723449

IUPAC(2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O
InChIInChI=1S/C17H27NO3/c1-10-4-3-5-11(2)18(10)16(19)14-12-6-8-13(9-7-12)15(14)17(20)21/h10-15H,3-9H2,1-2H3,(H,20,21)/t10-,11+,12?,13?,14-,15-/m0/s1
InChIKeyVOMKSZXVDGMLIR-UMNSNSEZSA-N
MW293.41 g/mol
LogP2.91
Rot. Bonds2

About (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 124723449) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID124723449
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O
InChIInChI=1S/C17H27NO3/c1-10-4-3-5-11(2)18(10)16(19)14-12-6-8-13(9-7-12)15(14)17(20)21/h10-15H,3-9H2,1-2H3,(H,20,21)/t10-,11+,12?,13?,14-,15-/m0/s1
InChIKeyVOMKSZXVDGMLIR-UMNSNSEZSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 124723449) is (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is C[C@@H]1CCC[C@H](C)N1C(=O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VOMKSZXVDGMLIR-UMNSNSEZSA-N. The full InChI is InChI=1S/C17H27NO3/c1-10-4-3-5-11(2)18(10)16(19)14-12-6-8-13(9-7-12)15(14)17(20)21/h10-15H,3-9H2,1-2H3,(H,20,21)/t10-,11+,12?,13?,14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 124723449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).