(3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one

C14H26N2O4S — CID 95780654

IUPAC(3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one
SMILESCC(C)S(=O)(=O)N1CC[C@@H](N[C@H]2C[C@@H](C)OC2=O)[C@@H](C)C1
InChIInChI=1S/C14H26N2O4S/c1-9(2)21(18,19)16-6-5-12(10(3)8-16)15-13-7-11(4)20-14(13)17/h9-13,15H,5-8H2,1-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyDNRFLUSWJPMOCL-LOWDOPEQSA-N
MW318.44 g/mol
LogP0.73
Rot. Bonds4

About (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one

(3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one (PubChem CID 95780654) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one
PubChem CID95780654
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name(3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one
SMILESCC(C)S(=O)(=O)N1CC[C@@H](N[C@H]2C[C@@H](C)OC2=O)[C@@H](C)C1
InChIInChI=1S/C14H26N2O4S/c1-9(2)21(18,19)16-6-5-12(10(3)8-16)15-13-7-11(4)20-14(13)17/h9-13,15H,5-8H2,1-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyDNRFLUSWJPMOCL-LOWDOPEQSA-N
XLogP0.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one?
The IUPAC name of (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one (CID 95780654) is (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one?
The canonical SMILES for (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one is CC(C)S(=O)(=O)N1CC[C@@H](N[C@H]2C[C@@H](C)OC2=O)[C@@H](C)C1.
What is the InChIKey of (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one?
The InChIKey is DNRFLUSWJPMOCL-LOWDOPEQSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-9(2)21(18,19)16-6-5-12(10(3)8-16)15-13-7-11(4)20-14(13)17/h9-13,15H,5-8H2,1-4H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one?
(3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one has a molecular weight of 318.44 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[[(3S,4R)-3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl]amino]oxolan-2-one is sourced from PubChem (CID 95780654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).