tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane

C23H41NO3S — CID 156639082

IUPACtert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane
SMILESC=C/C=C(\C=C)CC1(C)CC(CCCOSC)CN1C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H35NO3S.C2H6/c1-8-11-17(9-2)14-21(6)15-18(12-10-13-24-26-7)16-22(21)19(23)25-20(3,4)5;1-2/h8-9,11,18H,1-2,10,12-16H2,3-7H3;1-2H3/b17-11+;
InChIKeyQDDJLAAIQWYRIT-SJDTYFKWSA-N
MW411.65 g/mol
LogP6.79
Rot. Bonds9

About tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane

tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane (PubChem CID 156639082) has the molecular formula C23H41NO3S and a molecular weight of 411.65 g/mol. Its IUPAC name is tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane
PubChem CID156639082
Molecular FormulaC23H41NO3S
Molecular Weight411.65 g/mol
Exact Mass411.28
IUPAC Nametert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane
SMILESC=C/C=C(\C=C)CC1(C)CC(CCCOSC)CN1C(=O)OC(C)(C)C.CC
InChIInChI=1S/C21H35NO3S.C2H6/c1-8-11-17(9-2)14-21(6)15-18(12-10-13-24-26-7)16-22(21)19(23)25-20(3,4)5;1-2/h8-9,11,18H,1-2,10,12-16H2,3-7H3;1-2H3/b17-11+;
InChIKeyQDDJLAAIQWYRIT-SJDTYFKWSA-N
XLogP6.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.65
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane (CID 156639082) is tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane is C=C/C=C(\C=C)CC1(C)CC(CCCOSC)CN1C(=O)OC(C)(C)C.CC.
What is the InChIKey of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane?
The InChIKey is QDDJLAAIQWYRIT-SJDTYFKWSA-N. The full InChI is InChI=1S/C21H35NO3S.C2H6/c1-8-11-17(9-2)14-21(6)15-18(12-10-13-24-26-7)16-22(21)19(23)25-20(3,4)5;1-2/h8-9,11,18H,1-2,10,12-16H2,3-7H3;1-2H3/b17-11+;.
What are the key properties of tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane has a molecular weight of 411.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2Z)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(3-methylsulfanyloxypropyl)pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 156639082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).