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

C14H21N2O3S- — CID 146174754

IUPAC(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)C(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C14H22N2O3S/c1-5-7-12-8-13(15-10(3)11(4)17)9-16(20(18)19)14(12)6-2/h5-7,10,13,15H,1,8-9H2,2-4H3,(H,18,19)/p-1/b12-7-,14-6+/t10?,13-/m1/s1
InChIKeyQCRHFDBFZDQIGS-HDJMHOMCSA-M
MW297.40 g/mol
LogP1.44
Rot. Bonds5

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

(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate (PubChem CID 146174754) has the molecular formula C14H21N2O3S- and a molecular weight of 297.40 g/mol. Its IUPAC name is (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate.

Molecular Properties

Compound Name(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate
PubChem CID146174754
Molecular FormulaC14H21N2O3S-
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate
SMILESC=C/C=C1/C[C@@H](NC(C)C(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C14H22N2O3S/c1-5-7-12-8-13(15-10(3)11(4)17)9-16(20(18)19)14(12)6-2/h5-7,10,13,15H,1,8-9H2,2-4H3,(H,18,19)/p-1/b12-7-,14-6+/t10?,13-/m1/s1
InChIKeyQCRHFDBFZDQIGS-HDJMHOMCSA-M
XLogP1.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate?
The IUPAC name of (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate (CID 146174754) is (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate.
What is the SMILES notation for (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate?
The canonical SMILES for (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate is C=C/C=C1/C[C@@H](NC(C)C(C)=O)CN(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate?
The InChIKey is QCRHFDBFZDQIGS-HDJMHOMCSA-M. The full InChI is InChI=1S/C14H22N2O3S/c1-5-7-12-8-13(15-10(3)11(4)17)9-16(20(18)19)14(12)6-2/h5-7,10,13,15H,1,8-9H2,2-4H3,(H,18,19)/p-1/b12-7-,14-6+/t10?,13-/m1/s1.
What are the key properties of (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate?
(2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate has a molecular weight of 297.40 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,5R)-2-ethylidene-5-(3-oxobutan-2-ylamino)-3-prop-2-enylidenepiperidine-1-sulfinate is sourced from PubChem (CID 146174754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).