(2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

C11H21NO3S — CID 97367295

IUPAC(2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCCCS(=O)(=O)N1CC[C@H]2O[C@@H](C)C[C@H]2C1
InChIInChI=1S/C11H21NO3S/c1-3-6-16(13,14)12-5-4-11-10(8-12)7-9(2)15-11/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyHLMHPQMFTLIRLN-GARJFASQSA-N
MW247.36 g/mol
LogP1.23
Rot. Bonds3

About (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine

(2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (PubChem CID 97367295) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
PubChem CID97367295
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
SMILESCCCS(=O)(=O)N1CC[C@H]2O[C@@H](C)C[C@H]2C1
InChIInChI=1S/C11H21NO3S/c1-3-6-16(13,14)12-5-4-11-10(8-12)7-9(2)15-11/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyHLMHPQMFTLIRLN-GARJFASQSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
CID 97404025
8-Hexan-3-ylsulfonyl-7-methyl-1-oxa-8-azaspiro[4.5]decane
CID 91375655
1-(Oxolan-2-ylmethylsulfonyl)-4-propan-2-ylpiperidine
CID 127364587
8-Propan-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 178124105
4-(4-Methylcyclohexyl)oxy-1-propylsulfonylpiperidine
CID 53600422
N,N-dimethyl-2-[1-[2-(oxolan-2-yl)ethylsulfonyl]piperidin-4-yl]ethanamine
CID 75472796
N,N-dimethyl-2-[1-[2-[(2S)-oxolan-2-yl]ethylsulfonyl]piperidin-4-yl]ethanamine
CID 97339755
N,N-dimethyl-2-[1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]piperidin-4-yl]ethanamine
CID 97339756
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone
CID 97367305
(2S,3aS,7aS)-6-cyclopropylsulfonyl-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97385075
(2S,3aS,7aS)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97392539
N-[(2-ethyloxolan-3-yl)methyl]-2-piperidin-4-ylethanesulfonamide
CID 105739361

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The IUPAC name of (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine (CID 97367295) is (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The canonical SMILES for (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is CCCS(=O)(=O)N1CC[C@H]2O[C@@H](C)C[C@H]2C1.
What is the InChIKey of (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
The InChIKey is HLMHPQMFTLIRLN-GARJFASQSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-3-6-16(13,14)12-5-4-11-10(8-12)7-9(2)15-11/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine?
(2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine has a molecular weight of 247.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-2-methyl-5-propylsulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine is sourced from PubChem (CID 97367295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).