(1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

C17H20N2O4 — CID 167883339

IUPAC(1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3ccnc(OC4CCC4)c3)C[C@@H]21
InChIInChI=1S/C17H20N2O4/c20-16(19-7-5-12-13(9-19)15(12)17(21)22)10-4-6-18-14(8-10)23-11-2-1-3-11/h4,6,8,11-13,15H,1-3,5,7,9H2,(H,21,22)/t12-,13+,15-/m1/s1
InChIKeyVHDKJQJDNCQCBP-VNHYZAJKSA-N
MW316.36 g/mol
LogP1.81
Rot. Bonds4

About (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

(1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 167883339) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID167883339
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3ccnc(OC4CCC4)c3)C[C@@H]21
InChIInChI=1S/C17H20N2O4/c20-16(19-7-5-12-13(9-19)15(12)17(21)22)10-4-6-18-14(8-10)23-11-2-1-3-11/h4,6,8,11-13,15H,1-3,5,7,9H2,(H,21,22)/t12-,13+,15-/m1/s1
InChIKeyVHDKJQJDNCQCBP-VNHYZAJKSA-N
XLogP1.81
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid with MolForge

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Related Compounds

(2-cyclohexyloxy-4-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023950
[(2R)-4-(2-cyclohexyloxypyridine-4-carbonyl)morpholin-2-yl]-cyclopropylmethanone
CID 99801024
1-(2-cyclohexyloxypyridine-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528150
1-(2-cyclobutyloxypyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120529143
2-(2-cyclobutyloxypyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120535066
(2-cyclobutyloxy-4-pyridinyl)-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 75392914
[3-[[4-(aminomethyl)-2-pyridinyl]oxy]piperidin-1-yl]-phenylmethanone
CID 122516201
2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 122516236
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628846
(2-cyclohexyloxy-4-pyridinyl)-(2-ethoxy-6-azaspiro[3.4]octan-6-yl)methanone
CID 126799880
1-(2-cyclohexyloxypyridine-4-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 126790565

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid (CID 167883339) is (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is O=C(O)[C@@H]1[C@@H]2CCN(C(=O)c3ccnc(OC4CCC4)c3)C[C@@H]21.
What is the InChIKey of (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is VHDKJQJDNCQCBP-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H20N2O4/c20-16(19-7-5-12-13(9-19)15(12)17(21)22)10-4-6-18-14(8-10)23-11-2-1-3-11/h4,6,8,11-13,15H,1-3,5,7,9H2,(H,21,22)/t12-,13+,15-/m1/s1.
What are the key properties of (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid?
(1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-3-(2-cyclobutyloxypyridine-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 167883339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).