(5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

C16H24N2O4S — CID 124729510

IUPAC(5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESO=S(=O)(N1CCC[C@@H]1c1ccco1)N1CCCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H24N2O4S/c19-23(20,17-9-2-6-14(17)16-8-3-11-21-16)18-10-4-12-22-15-7-1-5-13(15)18/h3,8,11,13-15H,1-2,4-7,9-10,12H2/t13-,14+,15+/m0/s1
InChIKeyGDUPVFFKKLTRDU-RRFJBIMHSA-N
MW340.45 g/mol
LogP2.30
Rot. Bonds3

About (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine

(5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (PubChem CID 124729510) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
PubChem CID124729510
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine
SMILESO=S(=O)(N1CCC[C@@H]1c1ccco1)N1CCCO[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H24N2O4S/c19-23(20,17-9-2-6-14(17)16-8-3-11-21-16)18-10-4-12-22-15-7-1-5-13(15)18/h3,8,11,13-15H,1-2,4-7,9-10,12H2/t13-,14+,15+/m0/s1
InChIKeyGDUPVFFKKLTRDU-RRFJBIMHSA-N
XLogP2.30
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]pyridine
CID 97018175
2-[(2S)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]-1H-pyrrole
CID 96510711
2-[(2S)-1-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpyrrolidin-2-yl]pyridine
CID 124733704
(3aR,7aS)-2-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 96511049
(2S)-2-(furan-2-yl)-1-[(3S)-3-phenylpyrrolidin-1-yl]sulfonylpyrrolidine
CID 124865657
(2S)-4-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonylmorpholine-2-carbonitrile
CID 96510950
(2R)-1-(benzenesulfonyl)-2-(furan-2-yl)pyrrolidine
CID 51550819
1-(benzenesulfonyl)-2-(furan-2-yl)pyrrolidine
CID 20895729
(2R)-2-(furan-2-yl)-1-[(3S)-oxolan-3-yl]sulfonylpyrrolidine
CID 100850865
1-(cyclopropylmethyl)-4-[2-(furan-2-yl)pyrrolidin-1-yl]sulfonylpiperazine
CID 71929371
(3R)-1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-3-methoxypiperidine
CID 96510934
(2S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51550818

Frequently Asked Questions

What is the IUPAC name of (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The IUPAC name of (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine (CID 124729510) is (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine.
What is the SMILES notation for (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The canonical SMILES for (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is O=S(=O)(N1CCC[C@@H]1c1ccco1)N1CCCO[C@@H]2CCC[C@@H]21.
What is the InChIKey of (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
The InChIKey is GDUPVFFKKLTRDU-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H24N2O4S/c19-23(20,17-9-2-6-14(17)16-8-3-11-21-16)18-10-4-12-22-15-7-1-5-13(15)18/h3,8,11,13-15H,1-2,4-7,9-10,12H2/t13-,14+,15+/m0/s1.
What are the key properties of (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine?
(5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine has a molecular weight of 340.45 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aR)-5-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]sulfonyl-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine is sourced from PubChem (CID 124729510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).