(2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine

C12H22N2O3S — CID 97024717

IUPAC(2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine
SMILESC[C@H]1CN(S(=O)(=O)N2C[C@H]3CCC[C@H]3C2)CCO1
InChIInChI=1S/C12H22N2O3S/c1-10-7-13(5-6-17-10)18(15,16)14-8-11-3-2-4-12(11)9-14/h10-12H,2-9H2,1H3/t10-,11-,12+/m0/s1
InChIKeyDUPHJQPDTJEVQD-SDDRHHMPSA-N
MW274.39 g/mol
LogP0.68
Rot. Bonds2

About (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine

(2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine (PubChem CID 97024717) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine
PubChem CID97024717
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name(2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine
SMILESC[C@H]1CN(S(=O)(=O)N2C[C@H]3CCC[C@H]3C2)CCO1
InChIInChI=1S/C12H22N2O3S/c1-10-7-13(5-6-17-10)18(15,16)14-8-11-3-2-4-12(11)9-14/h10-12H,2-9H2,1H3/t10-,11-,12+/m0/s1
InChIKeyDUPHJQPDTJEVQD-SDDRHHMPSA-N
XLogP0.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine?
The IUPAC name of (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine (CID 97024717) is (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine.
What is the SMILES notation for (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine?
The canonical SMILES for (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine is C[C@H]1CN(S(=O)(=O)N2C[C@H]3CCC[C@H]3C2)CCO1.
What is the InChIKey of (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine?
The InChIKey is DUPHJQPDTJEVQD-SDDRHHMPSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-10-7-13(5-6-17-10)18(15,16)14-8-11-3-2-4-12(11)9-14/h10-12H,2-9H2,1H3/t10-,11-,12+/m0/s1.
What are the key properties of (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine?
(2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine has a molecular weight of 274.39 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-methylmorpholine is sourced from PubChem (CID 97024717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).