(3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H27N3O2 — CID 97387842

IUPAC(3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cnn(CCCO[C@H]2CN(C3CCC3)[C@@H]3CCCO[C@H]23)c1
InChIInChI=1S/C17H27N3O2/c1-5-14(6-1)20-13-16(17-15(20)7-2-11-22-17)21-12-4-10-19-9-3-8-18-19/h3,8-9,14-17H,1-2,4-7,10-13H2/t15-,16+,17+/m1/s1
InChIKeyUFIWLFKFPFLLFN-IKGGRYGDSA-N
MW305.42 g/mol
LogP2.07
Rot. Bonds6

About (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97387842) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97387842
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESc1cnn(CCCO[C@H]2CN(C3CCC3)[C@@H]3CCCO[C@H]23)c1
InChIInChI=1S/C17H27N3O2/c1-5-14(6-1)20-13-16(17-15(20)7-2-11-22-17)21-12-4-10-19-9-3-8-18-19/h3,8-9,14-17H,1-2,4-7,10-13H2/t15-,16+,17+/m1/s1
InChIKeyUFIWLFKFPFLLFN-IKGGRYGDSA-N
XLogP2.07
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97387842) is (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is c1cnn(CCCO[C@H]2CN(C3CCC3)[C@@H]3CCCO[C@H]23)c1.
What is the InChIKey of (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is UFIWLFKFPFLLFN-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-5-14(6-1)20-13-16(17-15(20)7-2-11-22-17)21-12-4-10-19-9-3-8-18-19/h3,8-9,14-17H,1-2,4-7,10-13H2/t15-,16+,17+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 305.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-1-cyclobutyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97387842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).