(3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H30N2O3 — CID 137345315

IUPAC(3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)CN1CCC(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C17H30N2O3/c1-13(2)9-18-6-3-15(4-7-18)19-10-14-11-22-8-5-17(14,12-19)16(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyIUJMQJVVLOUOKF-PBHICJAKSA-N
MW310.44 g/mol
LogP1.53
Rot. Bonds4

About (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137345315) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137345315
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name(3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(C)CN1CCC(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C17H30N2O3/c1-13(2)9-18-6-3-15(4-7-18)19-10-14-11-22-8-5-17(14,12-19)16(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyIUJMQJVVLOUOKF-PBHICJAKSA-N
XLogP1.53
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137345315) is (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(C)CN1CCC(N2C[C@@H]3COCC[C@]3(C(=O)O)C2)CC1.
What is the InChIKey of (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is IUJMQJVVLOUOKF-PBHICJAKSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-13(2)9-18-6-3-15(4-7-18)19-10-14-11-22-8-5-17(14,12-19)16(20)21/h13-15H,3-12H2,1-2H3,(H,20,21)/t14-,17+/m1/s1.
What are the key properties of (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 310.44 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[1-(2-methylpropyl)piperidin-4-yl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137345315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).