(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C18H31N3O4S — CID 59029788

IUPAC(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)C1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]12
InChIInChI=1S/C18H31N3O4S/c1-13(2)16-17-14(21(18(16)23)26(3,24)25)7-12-20(17)15(22)8-11-19-9-5-4-6-10-19/h13-14,16-17H,4-12H2,1-3H3/t14-,16?,17-/m0/s1
InChIKeySCMRXIGXOMYUIE-NZEUDUFCSA-N
MW385.53 g/mol
LogP0.91
Rot. Bonds5

About (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 59029788) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID59029788
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Name(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)C1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]12
InChIInChI=1S/C18H31N3O4S/c1-13(2)16-17-14(21(18(16)23)26(3,24)25)7-12-20(17)15(22)8-11-19-9-5-4-6-10-19/h13-14,16-17H,4-12H2,1-3H3/t14-,16?,17-/m0/s1
InChIKeySCMRXIGXOMYUIE-NZEUDUFCSA-N
XLogP0.91
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 59029788) is (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)C1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)CCN3CCCCC3)[C@H]12.
What is the InChIKey of (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is SCMRXIGXOMYUIE-NZEUDUFCSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-13(2)16-17-14(21(18(16)23)26(3,24)25)7-12-20(17)15(22)8-11-19-9-5-4-6-10-19/h13-14,16-17H,4-12H2,1-3H3/t14-,16?,17-/m0/s1.
What are the key properties of (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 385.53 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-methylsulfonyl-1-(3-piperidin-1-ylpropanoyl)-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 59029788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).