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

C17H21N3O4 — CID 51400612

IUPAC(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/t11-,12+,14-,15+/m1/s1
InChIKeyGJLWJVXHLAZRSS-OSRDXIQISA-N
MW331.37 g/mol
LogP0.61
Rot. Bonds3

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

(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 51400612) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID51400612
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/t11-,12+,14-,15+/m1/s1
InChIKeyGJLWJVXHLAZRSS-OSRDXIQISA-N
XLogP0.61
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S,2R,3S,4S)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98267170
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1R,2S,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
(1S,2S,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 7045423
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
oxan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854880
(1-methylpiperidin-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854882
[2-(morpholine-4-carbonyl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109133323
(4-propan-2-ylcyclohexyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 167400923
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95588003
(1,1-dioxothiolan-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 56809257
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 51400612) is (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)N2CCN(c3ccccn3)CC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GJLWJVXHLAZRSS-OSRDXIQISA-N. The full InChI is InChI=1S/C17H21N3O4/c21-16(14-11-4-5-12(24-11)15(14)17(22)23)20-9-7-19(8-10-20)13-3-1-2-6-18-13/h1-3,6,11-12,14-15H,4-5,7-10H2,(H,22,23)/t11-,12+,14-,15+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 51400612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).