1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine

C12H24N2O3S — CID 97404025

IUPAC1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCCS(=O)(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1
InChIInChI=1S/C12H24N2O3S/c1-4-18(15,16)14-6-5-10-9-17-12(8-13(2)3)11(10)7-14/h10-12H,4-9H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyKKOWDBCPZBYTDC-SDDRHHMPSA-N
MW276.40 g/mol
LogP0.23
Rot. Bonds4

About 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine

1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine (PubChem CID 97404025) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
PubChem CID97404025
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine
SMILESCCS(=O)(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1
InChIInChI=1S/C12H24N2O3S/c1-4-18(15,16)14-6-5-10-9-17-12(8-13(2)3)11(10)7-14/h10-12H,4-9H2,1-3H3/t10-,11-,12+/m0/s1
InChIKeyKKOWDBCPZBYTDC-SDDRHHMPSA-N
XLogP0.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 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) is 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine is CCS(=O)(=O)N1CC[C@H]2CO[C@H](CN(C)C)[C@H]2C1.
What is the InChIKey of 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is KKOWDBCPZBYTDC-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-4-18(15,16)14-6-5-10-9-17-12(8-13(2)3)11(10)7-14/h10-12H,4-9H2,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine?
1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 276.40 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-5-ethylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97404025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).