(2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate

C12H17N2O3S- — CID 146495924

IUPAC(2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C12H18N2O3S/c1-4-6-10-7-11(13-9(3)15)8-14(18(16)17)12(10)5-2/h4-6,11H,1,7-8H2,2-3H3,(H,13,15)(H,16,17)/p-1/b10-6-,12-5+/t11-/m1/s1
InChIKeyVFSMQJWIPPZJPW-YJCGNGMNSA-M
MW269.35 g/mol
LogP1.01
Rot. Bonds3

About (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate

(2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate (PubChem CID 146495924) has the molecular formula C12H17N2O3S- and a molecular weight of 269.35 g/mol. Its IUPAC name is (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
PubChem CID146495924
Molecular FormulaC12H17N2O3S-
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name(2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C12H18N2O3S/c1-4-6-10-7-11(13-9(3)15)8-14(18(16)17)12(10)5-2/h4-6,11H,1,7-8H2,2-3H3,(H,13,15)(H,16,17)/p-1/b10-6-,12-5+/t11-/m1/s1
InChIKeyVFSMQJWIPPZJPW-YJCGNGMNSA-M
XLogP1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.01
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,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate (CID 146495924) is (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate is C=C/C=C1/C[C@@H](NC(C)=O)CN(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The InChIKey is VFSMQJWIPPZJPW-YJCGNGMNSA-M. The full InChI is InChI=1S/C12H18N2O3S/c1-4-6-10-7-11(13-9(3)15)8-14(18(16)17)12(10)5-2/h4-6,11H,1,7-8H2,2-3H3,(H,13,15)(H,16,17)/p-1/b10-6-,12-5+/t11-/m1/s1.
What are the key properties of (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
(2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate has a molecular weight of 269.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5R)-5-acetamido-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate is sourced from PubChem (CID 146495924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).