tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate

C23H46N4O2Sn — CID 172615950

IUPACtert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate
SMILESCCCC[Sn](CCCC)(CCCC)c1nn(C)nc1C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N4O2.3C4H9.Sn/c1-8(9-7-12-15(6)13-9)14(5)10(16)17-11(2,3)4;3*1-3-4-2;/h8H,1-6H3;3*1,3-4H2,2H3;
InChIKeyWNAMMQZTSJYTBY-UHFFFAOYSA-N
MW529.36 g/mol
LogP5.80
Rot. Bonds12

About tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate

tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate (PubChem CID 172615950) has the molecular formula C23H46N4O2Sn and a molecular weight of 529.36 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate
PubChem CID172615950
Molecular FormulaC23H46N4O2Sn
Molecular Weight529.36 g/mol
Exact Mass530.26
IUPAC Nametert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate
SMILESCCCC[Sn](CCCC)(CCCC)c1nn(C)nc1C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N4O2.3C4H9.Sn/c1-8(9-7-12-15(6)13-9)14(5)10(16)17-11(2,3)4;3*1-3-4-2;/h8H,1-6H3;3*1,3-4H2,2H3;
InChIKeyWNAMMQZTSJYTBY-UHFFFAOYSA-N
XLogP5.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.36
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(5-bromo-2-methyltriazol-4-yl)ethyl]-N-(trideuteriomethyl)carbamate
CID 172615789
tert-butyl N-methyl-N-(1-methyl-5-tributylstannylpyrazol-3-yl)carbamate
CID 155641247
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(5-tributylstannyl-1,3-thiazol-2-yl)carbamate
CID 59380135
tert-butyl N-[cyclohexyl(tributylstannyl)methyl]-N-methylcarbamate
CID 15164410
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
tert-butyl N-[1-[5-(2-chloro-3-fluoro-4-pyridinyl)-2-(trideuteriomethyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 172615876
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-[1-[2-ethyl-5-(2-fluoro-3-nitrophenyl)triazol-4-yl]ethyl]-N-methylcarbamate
CID 170600279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate (CID 172615950) is tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate is CCCC[Sn](CCCC)(CCCC)c1nn(C)nc1C(C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate?
The InChIKey is WNAMMQZTSJYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N4O2.3C4H9.Sn/c1-8(9-7-12-15(6)13-9)14(5)10(16)17-11(2,3)4;3*1-3-4-2;/h8H,1-6H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate?
tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate has a molecular weight of 529.36 g/mol, XLogP of 5.80, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-(2-methyl-5-tributylstannyltriazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 172615950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).