(1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H23NO4 — CID 124713559

IUPAC(1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@H]1CCCCN1C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H23NO4/c1-2-9-5-3-4-8-16(9)14(17)12-10-6-7-11(20-10)13(12)15(18)19/h9-13H,2-8H2,1H3,(H,18,19)/t9-,10-,11-,12+,13-/m1/s1
InChIKeyFTIPGQBYOQOVSG-NJMOYASZSA-N
MW281.35 g/mol
LogP1.66
Rot. Bonds3

About (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124713559) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124713559
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@H]1CCCCN1C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C15H23NO4/c1-2-9-5-3-4-8-16(9)14(17)12-10-6-7-11(20-10)13(12)15(18)19/h9-13H,2-8H2,1H3,(H,18,19)/t9-,10-,11-,12+,13-/m1/s1
InChIKeyFTIPGQBYOQOVSG-NJMOYASZSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

4-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783975
2-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 43213005
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
4-(2-ethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782284
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
(2R)-1-(2-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55150970
(2-ethylpiperidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 104912723
(2-ethylpiperidin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103793731
(2-ethylpiperidin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 61154160
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124713559) is (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@H]1CCCCN1C(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FTIPGQBYOQOVSG-NJMOYASZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-9-5-3-4-8-16(9)14(17)12-10-6-7-11(20-10)13(12)15(18)19/h9-13H,2-8H2,1H3,(H,18,19)/t9-,10-,11-,12+,13-/m1/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(2R)-2-ethylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124713559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).