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

C16H25N3O4S — CID 155877082

IUPAC(3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESO=S(=O)(C1CC1)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@H]21
InChIInChI=1S/C16H25N3O4S/c20-24(21,13-5-6-13)19-12-15(16-14(19)4-1-10-23-16)22-11-3-9-18-8-2-7-17-18/h2,7-8,13-16H,1,3-6,9-12H2/t14-,15-,16-/m1/s1
InChIKeySREBPEOIDDSTQE-BZUAXINKSA-N
MW355.46 g/mol
LogP1.01
Rot. Bonds7

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

(3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 155877082) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID155877082
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name(3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESO=S(=O)(C1CC1)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@H]21
InChIInChI=1S/C16H25N3O4S/c20-24(21,13-5-6-13)19-12-15(16-14(19)4-1-10-23-16)22-11-3-9-18-8-2-7-17-18/h2,7-8,13-16H,1,3-6,9-12H2/t14-,15-,16-/m1/s1
InChIKeySREBPEOIDDSTQE-BZUAXINKSA-N
XLogP1.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 155877082) is (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is O=S(=O)(C1CC1)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@H]21.
What is the InChIKey of (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is SREBPEOIDDSTQE-BZUAXINKSA-N. The full InChI is InChI=1S/C16H25N3O4S/c20-24(21,13-5-6-13)19-12-15(16-14(19)4-1-10-23-16)22-11-3-9-18-8-2-7-17-18/h2,7-8,13-16H,1,3-6,9-12H2/t14-,15-,16-/m1/s1.
What are the key properties of (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 355.46 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-1-cyclopropylsulfonyl-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 155877082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).