(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H22N2O5 — CID 120628846

IUPAC(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccnc(OC2CCC2)c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22N2O5/c21-16(12-4-6-19-15(8-12)25-14-2-1-3-14)20-9-13-10-24-7-5-18(13,11-20)17(22)23/h4,6,8,13-14H,1-3,5,7,9-11H2,(H,22,23)/t13-,18+/m0/s1
InChIKeyYUEPISSPOGUUFJ-SCLBCKFNSA-N
MW346.38 g/mol
LogP1.58
Rot. Bonds4

About (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628846) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628846
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(c1ccnc(OC2CCC2)c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22N2O5/c21-16(12-4-6-19-15(8-12)25-14-2-1-3-14)20-9-13-10-24-7-5-18(13,11-20)17(22)23/h4,6,8,13-14H,1-3,5,7,9-11H2,(H,22,23)/t13-,18+/m0/s1
InChIKeyYUEPISSPOGUUFJ-SCLBCKFNSA-N
XLogP1.58
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7aS)-2-(3-cyclopentyloxy-4-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628863
(3aS,7aS)-2-(pyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628092
(3aS,7aS)-2-(1,3-dihydro-2-benzofuran-5-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626942
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
3-fluoro-1-[2-(oxolan-3-yloxy)pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529740
1-(2-cyclobutyloxypyridine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120529143
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
1-(2-cyclohexyloxypyridine-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528150
3-[(2-cyclobutyloxypyridine-4-carbonyl)amino]oxolane-3-carboxylic acid
CID 120532705
2-(oxolan-3-yloxy)pyridine-4-carboxylic acid
CID 63559237
(3aS,7aS)-2-[4-(pyrazol-1-ylmethyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628965

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628846) is (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(c1ccnc(OC2CCC2)c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is YUEPISSPOGUUFJ-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H22N2O5/c21-16(12-4-6-19-15(8-12)25-14-2-1-3-14)20-9-13-10-24-7-5-18(13,11-20)17(22)23/h4,6,8,13-14H,1-3,5,7,9-11H2,(H,22,23)/t13-,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(2-cyclobutyloxypyridine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).