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

C19H30N2O5 — CID 120628321

IUPAC(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCC(C)C(=O)N1CCCC(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C19H30N2O5/c1-3-13(2)16(22)20-7-4-5-14(9-20)17(23)21-10-15-11-26-8-6-19(15,12-21)18(24)25/h13-15H,3-12H2,1-2H3,(H,24,25)/t13?,14?,15-,19+/m0/s1
InChIKeyPHKGPOJIBAFJDX-CALVRSAPSA-N
MW366.46 g/mol
LogP1.22
Rot. Bonds4

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

(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628321) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628321
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCC(C)C(=O)N1CCCC(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1
InChIInChI=1S/C19H30N2O5/c1-3-13(2)16(22)20-7-4-5-14(9-20)17(23)21-10-15-11-26-8-6-19(15,12-21)18(24)25/h13-15H,3-12H2,1-2H3,(H,24,25)/t13?,14?,15-,19+/m0/s1
InChIKeyPHKGPOJIBAFJDX-CALVRSAPSA-N
XLogP1.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,7aS)-2-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626555
(3aS,7aS)-2-[2-(cyclohexylmethyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627231
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 120809891
(3aS,7aS)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628111
(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626623
(3aS,7aS)-2-[2-(oxan-4-yl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120690422
(3aS,7aS)-2-(1-benzylpiperidine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627369
(3aS,6aR)-2-(1-butanoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683921
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 119517575
(3aS,6aR)-2-(oxane-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683031
2-methyl-1-[3-[4-(methylamino)piperidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 119560583

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628321) is (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCC(C)C(=O)N1CCCC(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)C1.
What is the InChIKey of (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is PHKGPOJIBAFJDX-CALVRSAPSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-3-13(2)16(22)20-7-4-5-14(9-20)17(23)21-10-15-11-26-8-6-19(15,12-21)18(24)25/h13-15H,3-12H2,1-2H3,(H,24,25)/t13?,14?,15-,19+/m0/s1.
What are the key properties of (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[1-(2-methylbutanoyl)piperidine-3-carbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).