methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane

C19H35NO4S — CID 90823831

IUPACmethyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
SMILESC/C=C\CCCC(=O)OC.CCCOS(=O)NC1[C@H]2CC[C@H](C2)[C@@H]1C
InChIInChI=1S/C11H21NO2S.C8H14O2/c1-3-6-14-15(13)12-11-8(2)9-4-5-10(11)7-9;1-3-4-5-6-7-8(9)10-2/h8-12H,3-7H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-/t8-,9+,10-,11?,15?;/m0./s1
InChIKeyVTFMNENXUNPLNU-ODCUMYEVSA-N
MW373.56 g/mol
LogP3.92
Rot. Bonds9

About methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane

methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane (PubChem CID 90823831) has the molecular formula C19H35NO4S and a molecular weight of 373.56 g/mol. Its IUPAC name is methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Namemethyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
PubChem CID90823831
Molecular FormulaC19H35NO4S
Molecular Weight373.56 g/mol
Exact Mass373.23
IUPAC Namemethyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
SMILESC/C=C\CCCC(=O)OC.CCCOS(=O)NC1[C@H]2CC[C@H](C2)[C@@H]1C
InChIInChI=1S/C11H21NO2S.C8H14O2/c1-3-6-14-15(13)12-11-8(2)9-4-5-10(11)7-9;1-3-4-5-6-7-8(9)10-2/h8-12H,3-7H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-/t8-,9+,10-,11?,15?;/m0./s1
InChIKeyVTFMNENXUNPLNU-ODCUMYEVSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2S,4S)-3-(propoxyamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 91033974
2-(7-methoxy-2-oxoheptyl)-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane
CID 18739003
methyl undeca-5,9-dienoate
CID 57288687
1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate
CID 142123069
methyl dec-5-enoate
CID 54534253
3-(3-methyldecyl)cyclopentan-1-one;methyl (Z)-hept-5-enoate
CID 142123058
methyl (Z)-undec-5-enoate
CID 11469683
methyl dodec-5-enoate
CID 86010951
methyl (Z)-7-[(1S,2R,3R,4R)-3-methyl-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;methyl (Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate;(Z)-7-[(1S,2R,4R)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 91335283
methyl (Z)-6-[3-[(4-chlorophenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl]hex-5-enoate
CID 67929210
methyl 8-(2-oct-2-enylcyclopropyl)octanoate
CID 69201092
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
The IUPAC name of methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane (CID 90823831) is methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane.
What is the SMILES notation for methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
The canonical SMILES for methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane is C/C=C\CCCC(=O)OC.CCCOS(=O)NC1[C@H]2CC[C@H](C2)[C@@H]1C.
What is the InChIKey of methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
The InChIKey is VTFMNENXUNPLNU-ODCUMYEVSA-N. The full InChI is InChI=1S/C11H21NO2S.C8H14O2/c1-3-6-14-15(13)12-11-8(2)9-4-5-10(11)7-9;1-3-4-5-6-7-8(9)10-2/h8-12H,3-7H2,1-2H3;3-4H,5-7H2,1-2H3/b;4-3-/t8-,9+,10-,11?,15?;/m0./s1.
What are the key properties of methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane?
methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane has a molecular weight of 373.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-hept-5-enoate;(1R,2S,4S)-2-methyl-3-(propoxysulfinylamino)bicyclo[2.2.1]heptane is sourced from PubChem (CID 90823831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).