(3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate

C17H25N2O5S- — CID 134266483

IUPAC(3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate
SMILESC=C/C=C1/OC(CCC(=O)N2CCOCC2)[C@@H](C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C17H26N2O5S/c1-4-6-16-14(5-2)19(25(21)22)13(3)15(24-16)7-8-17(20)18-9-11-23-12-10-18/h4-6,13,15H,1,7-12H2,2-3H3,(H,21,22)/p-1/b14-5+,16-6+/t13-,15?/m1/s1
InChIKeyNIRSSFRTBPSPPV-OCJKUQJHSA-M
MW369.46 g/mol
LogP1.48
Rot. Bonds5

About (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate

(3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate (PubChem CID 134266483) has the molecular formula C17H25N2O5S- and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate.

Molecular Properties

Compound Name(3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate
PubChem CID134266483
Molecular FormulaC17H25N2O5S-
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name(3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate
SMILESC=C/C=C1/OC(CCC(=O)N2CCOCC2)[C@@H](C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C17H26N2O5S/c1-4-6-16-14(5-2)19(25(21)22)13(3)15(24-16)7-8-17(20)18-9-11-23-12-10-18/h4-6,13,15H,1,7-12H2,2-3H3,(H,21,22)/p-1/b14-5+,16-6+/t13-,15?/m1/s1
InChIKeyNIRSSFRTBPSPPV-OCJKUQJHSA-M
XLogP1.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3R,5Z,6E)-6-ethylidene-5-prop-2-enylidene-1-sulfinopiperidin-3-yl]propanoyl]piperidine-4-carboxylic acid
CID 146174779
3-(1-methylpiperidin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 110849364
ethane;1-morpholin-4-ylhexan-1-one
CID 143214280
3-[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]-1-morpholin-4-ylpropan-1-one
CID 23422467
5-hydroxy-1-morpholin-4-ylpentan-1-one
CID 54520383
1-morpholin-4-ylheptan-1-one;hydrochloride
CID 175124060
3-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-1-morpholin-4-ylpropan-1-one
CID 42556966
1-morpholin-4-yl-9-(oxiran-2-yl)nonan-1-one
CID 21236886
1-morpholin-4-yl-3-(prop-2-enylamino)propan-1-one
CID 109011993
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632
3-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-morpholin-4-ylpropan-1-one
CID 113411282
methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate
CID 4584644

Frequently Asked Questions

What is the IUPAC name of (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate?
The IUPAC name of (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate (CID 134266483) is (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate.
What is the SMILES notation for (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate?
The canonical SMILES for (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate is C=C/C=C1/OC(CCC(=O)N2CCOCC2)[C@@H](C)N(S(=O)[O-])/C1=C/C.
What is the InChIKey of (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate?
The InChIKey is NIRSSFRTBPSPPV-OCJKUQJHSA-M. The full InChI is InChI=1S/C17H26N2O5S/c1-4-6-16-14(5-2)19(25(21)22)13(3)15(24-16)7-8-17(20)18-9-11-23-12-10-18/h4-6,13,15H,1,7-12H2,2-3H3,(H,21,22)/p-1/b14-5+,16-6+/t13-,15?/m1/s1.
What are the key properties of (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate?
(3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate has a molecular weight of 369.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E,6E)-5-ethylidene-3-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-6-prop-2-enylidenemorpholine-4-sulfinate is sourced from PubChem (CID 134266483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).