(3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C14H21N3O4S — CID 133142679

IUPAC(3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](OCC3CC3)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C14H21N3O4S/c1-16-5-14(15-9-16)22(18,19)17-4-13(21-6-10-2-3-10)11-7-20-8-12(11)17/h5,9-13H,2-4,6-8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyZSLCEKDBNHRMMK-FRRDWIJNSA-N
MW327.41 g/mol
LogP0.23
Rot. Bonds5

About (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 133142679) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID133142679
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name(3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](OCC3CC3)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C14H21N3O4S/c1-16-5-14(15-9-16)22(18,19)17-4-13(21-6-10-2-3-10)11-7-20-8-12(11)17/h5,9-13H,2-4,6-8H2,1H3/t11-,12+,13-/m1/s1
InChIKeyZSLCEKDBNHRMMK-FRRDWIJNSA-N
XLogP0.23
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 133142679) is (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is Cn1cnc(S(=O)(=O)N2C[C@@H](OCC3CC3)[C@@H]3COC[C@@H]32)c1.
What is the InChIKey of (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is ZSLCEKDBNHRMMK-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-16-5-14(15-9-16)22(18,19)17-4-13(21-6-10-2-3-10)11-7-20-8-12(11)17/h5,9-13H,2-4,6-8H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 327.41 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 133142679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).