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

C13H18NO4S- — CID 146174944

IUPAC(2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CCC(=O)O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H19NO4S/c1-3-5-11-8-10(6-7-13(15)16)9-14(19(17)18)12(11)4-2/h3-5,10H,1,6-9H2,2H3,(H,15,16)(H,17,18)/p-1/b11-5-,12-4+/t10-/m1/s1
InChIKeyLANOUJLZISJQCW-ZDYWMTKJSA-M
MW284.36 g/mol
LogP1.98
Rot. Bonds5

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

(2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate (PubChem CID 146174944) has the molecular formula C13H18NO4S- and a molecular weight of 284.36 g/mol. Its IUPAC name is (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
PubChem CID146174944
Molecular FormulaC13H18NO4S-
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name(2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](CCC(=O)O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H19NO4S/c1-3-5-11-8-10(6-7-13(15)16)9-14(19(17)18)12(11)4-2/h3-5,10H,1,6-9H2,2H3,(H,15,16)(H,17,18)/p-1/b11-5-,12-4+/t10-/m1/s1
InChIKeyLANOUJLZISJQCW-ZDYWMTKJSA-M
XLogP1.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.98
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

(2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid
CID 146174796
(5E,6E)-2-(2-carboxyethyl)-3,3-difluoro-5,6-bis(prop-2-enylidene)morpholine-4-sulfinate
CID 134266434
(2E,3E,6R)-6-carboxy-2,3-bis(prop-2-enylidene)morpholine-4-sulfinate
CID 134266436
3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]propanoic acid
CID 112514282
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
3-[1-(1-chloroethyl)piperidin-4-yl]propanoic acid
CID 89105983
3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propanoic acid
CID 83891217
calcium;3-cyclopentylpropanoic acid;hydride
CID 173013179
3-cyclohexylpropanoic acid;ethane;propane
CID 169257090
3-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]propanoic acid
CID 115044157
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)propanoic acid
CID 83879292
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848

Frequently Asked Questions

What is the IUPAC name of (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate (CID 146174944) is (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate is C=C/C=C1/C[C@@H](CCC(=O)O)CN(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
The InChIKey is LANOUJLZISJQCW-ZDYWMTKJSA-M. The full InChI is InChI=1S/C13H19NO4S/c1-3-5-11-8-10(6-7-13(15)16)9-14(19(17)18)12(11)4-2/h3-5,10H,1,6-9H2,2H3,(H,15,16)(H,17,18)/p-1/b11-5-,12-4+/t10-/m1/s1.
What are the key properties of (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate?
(2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate has a molecular weight of 284.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5R)-5-(2-carboxyethyl)-2-ethylidene-3-prop-2-enylidenepiperidine-1-sulfinate is sourced from PubChem (CID 146174944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).