(2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate

C13H21N2O3S- — CID 146495917

IUPAC(2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate
SMILESC/C=C1/C[C@@H](CNC(C)=O)[C@@H](C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H22N2O3S/c1-5-11-7-12(8-14-10(4)16)9(3)15(19(17)18)13(11)6-2/h5-6,9,12H,7-8H2,1-4H3,(H,14,16)(H,17,18)/p-1/b11-5-,13-6+/t9-,12+/m1/s1
InChIKeyFVHSRAKNCXFGDY-XHHYMCEDSA-M
MW285.39 g/mol
LogP1.48
Rot. Bonds3

About (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate

(2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate (PubChem CID 146495917) has the molecular formula C13H21N2O3S- and a molecular weight of 285.39 g/mol. Its IUPAC name is (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate
PubChem CID146495917
Molecular FormulaC13H21N2O3S-
Molecular Weight285.39 g/mol
Exact Mass285.13
IUPAC Name(2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate
SMILESC/C=C1/C[C@@H](CNC(C)=O)[C@@H](C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H22N2O3S/c1-5-11-7-12(8-14-10(4)16)9(3)15(19(17)18)13(11)6-2/h5-6,9,12H,7-8H2,1-4H3,(H,14,16)(H,17,18)/p-1/b11-5-,13-6+/t9-,12+/m1/s1
InChIKeyFVHSRAKNCXFGDY-XHHYMCEDSA-M
XLogP1.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate (CID 146495917) is (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate is C/C=C1/C[C@@H](CNC(C)=O)[C@@H](C)N(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate?
The InChIKey is FVHSRAKNCXFGDY-XHHYMCEDSA-M. The full InChI is InChI=1S/C13H22N2O3S/c1-5-11-7-12(8-14-10(4)16)9(3)15(19(17)18)13(11)6-2/h5-6,9,12H,7-8H2,1-4H3,(H,14,16)(H,17,18)/p-1/b11-5-,13-6+/t9-,12+/m1/s1.
What are the key properties of (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate?
(2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate has a molecular weight of 285.39 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5S,6R)-5-(acetamidomethyl)-2,3-di(ethylidene)-6-methylpiperidine-1-sulfinate is sourced from PubChem (CID 146495917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).