tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate

C26H48N2O4SSn — CID 67003644

IUPACtert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cnc(C2(OCOC)CCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C14H21N2O4S.3C4H9.Sn/c1-13(2,3)20-12(17)16-7-5-14(9-16,19-10-18-4)11-15-6-8-21-11;3*1-3-4-2;/h6H,5,7,9-10H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyKUNRONSGCGZUPR-UHFFFAOYSA-N
MW603.46 g/mol
LogP6.66
Rot. Bonds14

About tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 67003644) has the molecular formula C26H48N2O4SSn and a molecular weight of 603.46 g/mol. Its IUPAC name is tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID67003644
Molecular FormulaC26H48N2O4SSn
Molecular Weight603.46 g/mol
Exact Mass604.24
IUPAC Nametert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)c1cnc(C2(OCOC)CCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C14H21N2O4S.3C4H9.Sn/c1-13(2,3)20-12(17)16-7-5-14(9-16,19-10-18-4)11-15-6-8-21-11;3*1-3-4-2;/h6H,5,7,9-10H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyKUNRONSGCGZUPR-UHFFFAOYSA-N
XLogP6.66
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.46
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-butylnonan-5-yl-[2-[3-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,3-thiazol-5-yl]tin
CID 141316807
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(5-tributylstannyl-1,3-thiazol-2-yl)carbamate
CID 59380135
tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
CID 83207232
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
tert-butyl 4-formyl-4-propoxypiperidine-1-carboxylate
CID 165494987
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
tert-butyl 3-ethyl-3-(1,3-thiazol-4-ylmethoxy)pyrrolidine-1-carboxylate
CID 83205985
tert-butyl 4-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]piperidine-1-carboxylate
CID 103915919
tert-butyl 3-[(1-ethylimidazol-2-yl)methoxy]-3-methylpyrrolidine-1-carboxylate
CID 106938825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate (CID 67003644) is tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is CCCC[Sn](CCCC)(CCCC)c1cnc(C2(OCOC)CCN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is KUNRONSGCGZUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O4S.3C4H9.Sn/c1-13(2,3)20-12(17)16-7-5-14(9-16,19-10-18-4)11-15-6-8-21-11;3*1-3-4-2;/h6H,5,7,9-10H2,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 603.46 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxymethoxy)-3-(5-tributylstannyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67003644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).