tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate

C20H36N2O4S — CID 170970301

IUPACtert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate
SMILESCCCCC(CC)NC(=O)OC(C)(C)C.CCOC(=O)c1csc(CC)n1
InChIInChI=1S/C12H25NO2.C8H11NO2S/c1-6-8-9-10(7-2)13-11(14)15-12(3,4)5;1-3-7-9-6(5-12-7)8(10)11-4-2/h10H,6-9H2,1-5H3,(H,13,14);5H,3-4H2,1-2H3
InChIKeyHGRMYCLDUWNRBX-UHFFFAOYSA-N
MW400.59 g/mol
LogP5.36
Rot. Bonds8

About tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate

tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate (PubChem CID 170970301) has the molecular formula C20H36N2O4S and a molecular weight of 400.59 g/mol. Its IUPAC name is tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate
PubChem CID170970301
Molecular FormulaC20H36N2O4S
Molecular Weight400.59 g/mol
Exact Mass400.24
IUPAC Nametert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate
SMILESCCCCC(CC)NC(=O)OC(C)(C)C.CCOC(=O)c1csc(CC)n1
InChIInChI=1S/C12H25NO2.C8H11NO2S/c1-6-8-9-10(7-2)13-11(14)15-12(3,4)5;1-3-7-9-6(5-12-7)8(10)11-4-2/h10H,6-9H2,1-5H3,(H,13,14);5H,3-4H2,1-2H3
InChIKeyHGRMYCLDUWNRBX-UHFFFAOYSA-N
XLogP5.36
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720791
ethyl 2-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 7495483
tert-butyl N-decan-5-ylcarbamate
CID 174754300
ethyl 2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16719992
ethyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 16720113
ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 22120046
ethyl 2-[(1S)-2-methyl-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylate
CID 16720232
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7360649
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate (CID 170970301) is tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate is CCCCC(CC)NC(=O)OC(C)(C)C.CCOC(=O)c1csc(CC)n1.
What is the InChIKey of tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate?
The InChIKey is HGRMYCLDUWNRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2.C8H11NO2S/c1-6-8-9-10(7-2)13-11(14)15-12(3,4)5;1-3-7-9-6(5-12-7)8(10)11-4-2/h10H,6-9H2,1-5H3,(H,13,14);5H,3-4H2,1-2H3.
What are the key properties of tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate?
tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate has a molecular weight of 400.59 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-heptan-3-ylcarbamate;ethyl 2-ethyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170970301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).