[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C19H27ClN2O2 — CID 154811741

IUPAC[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(C1CCN(c3ccccc3Cl)CC1)C2
InChIInChI=1S/C19H27ClN2O2/c20-17-3-1-2-4-18(17)21-8-5-16(6-9-21)22-11-15-7-10-24-14-19(15,12-22)13-23/h1-4,15-16,23H,5-14H2/t15-,19+/m0/s1
InChIKeyNKYNJGNKWPDXQG-HNAYVOBHSA-N
MW350.89 g/mol
LogP2.64
Rot. Bonds3

About [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811741) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811741
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(C1CCN(c3ccccc3Cl)CC1)C2
InChIInChI=1S/C19H27ClN2O2/c20-17-3-1-2-4-18(17)21-8-5-16(6-9-21)22-11-15-7-10-24-14-19(15,12-22)13-23/h1-4,15-16,23H,5-14H2/t15-,19+/m0/s1
InChIKeyNKYNJGNKWPDXQG-HNAYVOBHSA-N
XLogP2.64
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811741) is [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COCC[C@H]1CN(C1CCN(c3ccccc3Cl)CC1)C2.
What is the InChIKey of [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is NKYNJGNKWPDXQG-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c20-17-3-1-2-4-18(17)21-8-5-16(6-9-21)22-11-15-7-10-24-14-19(15,12-22)13-23/h1-4,15-16,23H,5-14H2/t15-,19+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 350.89 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[1-(2-chlorophenyl)piperidin-4-yl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).