(2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate

C13H17N2O3S- — CID 146174757

IUPAC(2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)=O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C13H18N2O3S/c1-4-6-11-8-12(14-10(3)16)9-15(19(17)18)13(11)7-5-2/h4-7,12H,1-2,8-9H2,3H3,(H,14,16)(H,17,18)/p-1/b11-6-,13-7+/t12-/m1/s1
InChIKeyVINOSZMOVBLLPH-BAKHCGKDSA-M
MW281.36 g/mol
LogP1.17
Rot. Bonds4

About (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate

(2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate (PubChem CID 146174757) has the molecular formula C13H17N2O3S- and a molecular weight of 281.36 g/mol. Its IUPAC name is (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
PubChem CID146174757
Molecular FormulaC13H17N2O3S-
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name(2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)=O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C13H18N2O3S/c1-4-6-11-8-12(14-10(3)16)9-15(19(17)18)13(11)7-5-2/h4-7,12H,1-2,8-9H2,3H3,(H,14,16)(H,17,18)/p-1/b11-6-,13-7+/t12-/m1/s1
InChIKeyVINOSZMOVBLLPH-BAKHCGKDSA-M
XLogP1.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 97894208
CID 97894208
CID 134406593
CID 134406593
CID 141779845
CID 141779845
CID 146174745
CID 146174745
CID 146174754
CID 146174754
CID 146174792
CID 146174792
CID 146174924
CID 146174924
CID 146174939
CID 146174939
CID 146175014
CID 146175014
CID 146175016
CID 146175016
CID 146175054
CID 146175054
CID 146270504
CID 146270504

Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate (CID 146174757) is (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate is C=C/C=C1/C[C@@H](NC(C)=O)CN(S(=O)[O-])/C1=C/C=C.
What is the InChIKey of (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
The InChIKey is VINOSZMOVBLLPH-BAKHCGKDSA-M. The full InChI is InChI=1S/C13H18N2O3S/c1-4-6-11-8-12(14-10(3)16)9-15(19(17)18)13(11)7-5-2/h4-7,12H,1-2,8-9H2,3H3,(H,14,16)(H,17,18)/p-1/b11-6-,13-7+/t12-/m1/s1.
What are the key properties of (2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate?
(2E,3Z,5R)-5-acetamido-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate has a molecular weight of 281.36 g/mol, XLogP of 1.17, 4 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-2,3-bis(prop-2-enylidene)piperidine-1-sulfinate is sourced from PubChem (CID 146174757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).