(2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate

C13H19N2O3S- — CID 146174924

IUPAC(2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CNC(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H20N2O3S/c1-4-6-12-7-11(8-14-10(3)16)9-15(19(17)18)13(12)5-2/h4-6,11H,1,7-9H2,2-3H3,(H,14,16)(H,17,18)/p-1/b12-6-,13-5+/t11-/m0/s1
InChIKeyIRBUFZMDNUJZNI-HZKWQCMXSA-M
MW283.37 g/mol
LogP1.25
Rot. Bonds4

About (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate

(2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate (PubChem CID 146174924) has the molecular formula C13H19N2O3S- and a molecular weight of 283.37 g/mol. Its IUPAC name is (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
PubChem CID146174924
Molecular FormulaC13H19N2O3S-
Molecular Weight283.37 g/mol
Exact Mass283.11
IUPAC Name(2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CNC(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H20N2O3S/c1-4-6-12-7-11(8-14-10(3)16)9-15(19(17)18)13(12)5-2/h4-6,11H,1,7-9H2,2-3H3,(H,14,16)(H,17,18)/p-1/b12-6-,13-5+/t11-/m0/s1
InChIKeyIRBUFZMDNUJZNI-HZKWQCMXSA-M
XLogP1.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.25
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)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate (CID 146174924) is (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate is C=C/C=C1/C[C@@H](CNC(C)=O)CN(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The InChIKey is IRBUFZMDNUJZNI-HZKWQCMXSA-M. The full InChI is InChI=1S/C13H20N2O3S/c1-4-6-12-7-11(8-14-10(3)16)9-15(19(17)18)13(12)5-2/h4-6,11H,1,7-9H2,2-3H3,(H,14,16)(H,17,18)/p-1/b12-6-,13-5+/t11-/m0/s1.
What are the key properties of (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
(2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate has a molecular weight of 283.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5S)-5-(acetamidomethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate is sourced from PubChem (CID 146174924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).