(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole

C16H22N2O3S — CID 96511049

IUPAC(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=S(=O)(N1C[C@H]2CC=CC[C@H]2C1)N1CCC[C@@H]1c1ccco1
InChIInChI=1S/C16H22N2O3S/c19-22(20,17-11-13-5-1-2-6-14(13)12-17)18-9-3-7-15(18)16-8-4-10-21-16/h1-2,4,8,10,13-15H,3,5-7,9,11-12H2/t13-,14+,15-/m1/s1
InChIKeyVDRRKULWBADDCZ-QLFBSQMISA-N
MW322.43 g/mol
LogP2.56
Rot. Bonds3

About (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 96511049) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID96511049
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESO=S(=O)(N1C[C@H]2CC=CC[C@H]2C1)N1CCC[C@@H]1c1ccco1
InChIInChI=1S/C16H22N2O3S/c19-22(20,17-11-13-5-1-2-6-14(13)12-17)18-9-3-7-15(18)16-8-4-10-21-16/h1-2,4,8,10,13-15H,3,5-7,9,11-12H2/t13-,14+,15-/m1/s1
InChIKeyVDRRKULWBADDCZ-QLFBSQMISA-N
XLogP2.56
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 98775014
(3aR,7aS)-2-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 96511044
(2S)-2-(furan-2-yl)-1-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylpyrrolidine
CID 124865657
(3R)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-3-methoxypiperidine
CID 96510934
(3S)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 96510678
1-(cyclopropylmethyl)-4-[2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperazine
CID 71929371
2-[(2S)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]-1H-pyrrole
CID 96510711
(3S)-3-ethoxy-1-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperidine
CID 124865994
(2S)-4-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylmorpholine-2-carbonitrile
CID 96510950
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,4-diazepan-5-one
CID 97012816
2-[(2R)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]pyridine
CID 97018175
2-[(2S)-1-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]pyridine
CID 124733704

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole (CID 96511049) is (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole is O=S(=O)(N1C[C@H]2CC=CC[C@H]2C1)N1CCC[C@@H]1c1ccco1.
What is the InChIKey of (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is VDRRKULWBADDCZ-QLFBSQMISA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-22(20,17-11-13-5-1-2-6-14(13)12-17)18-9-3-7-15(18)16-8-4-10-21-16/h1-2,4,8,10,13-15H,3,5-7,9,11-12H2/t13-,14+,15-/m1/s1.
What are the key properties of (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 322.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 96511049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).