tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C19H28N2O2S — CID 101133049

IUPACtert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C1\CC(C)(C)C(=S)N1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C19H28N2O2S/c1-10-11(2)15(16(22)23-18(4,5)6)21-14(10)12(3)13-9-19(7,8)17(24)20-13/h21H,9H2,1-8H3,(H,20,24)/b13-12-
InChIKeyGGKWBVHAKKMDAR-SEYXRHQNSA-N
MW348.51 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 101133049) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID101133049
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Nametert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C1\CC(C)(C)C(=S)N1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C19H28N2O2S/c1-10-11(2)15(16(22)23-18(4,5)6)21-14(10)12(3)13-9-19(7,8)17(24)20-13/h21H,9H2,1-8H3,(H,20,24)/b13-12-
InChIKeyGGKWBVHAKKMDAR-SEYXRHQNSA-N
XLogP4.66
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11427589
tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 164677307
tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11682639
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 177083245
tert-butyl 3-methyl-4,5-dihydro-1H-benzo[g]indole-2-carboxylate
CID 166661292
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
4-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 91186163
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10620473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 101133049) is tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is C/C(=C1\CC(C)(C)C(=S)N1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is GGKWBVHAKKMDAR-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-10-11(2)15(16(22)23-18(4,5)6)21-14(10)12(3)13-9-19(7,8)17(24)20-13/h21H,9H2,1-8H3,(H,20,24)/b13-12-.
What are the key properties of tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 348.51 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101133049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).