tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide

C14H25BrN2O2S — CID 10067386

IUPACtert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1=[S+]CC(C)=N1.[Br-]
InChIInChI=1S/C14H24N2O2S.BrH/c1-7-9(2)11(12-15-10(3)8-19-12)16-13(17)18-14(4,5)6;/h9,11H,7-8H2,1-6H3;1H/t9-,11-;/m0./s1
InChIKeyDYPYGCHWLLTBGQ-ROLPUNSJSA-N
MW365.34 g/mol
LogP-0.38
Rot. Bonds4

About tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide

tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide (PubChem CID 10067386) has the molecular formula C14H25BrN2O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide
PubChem CID10067386
Molecular FormulaC14H25BrN2O2S
Molecular Weight365.34 g/mol
Exact Mass364.08
IUPAC Nametert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1=[S+]CC(C)=N1.[Br-]
InChIInChI=1S/C14H24N2O2S.BrH/c1-7-9(2)11(12-15-10(3)8-19-12)16-13(17)18-14(4,5)6;/h9,11H,7-8H2,1-6H3;1H/t9-,11-;/m0./s1
InChIKeyDYPYGCHWLLTBGQ-ROLPUNSJSA-N
XLogP-0.38
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-methyl-3-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,2-oxazole-4-carboxylate
CID 100983604
methyl 5-methyl-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 15867252
methyl (4R)-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 10520459
tert-butyl N-[(1S)-2-methyl-1-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)butyl]carbamate
CID 2771978
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22694244
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-[(1S,2S)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbutyl]carbamate chloride
CID 22829472
tert-butyl N-[(1S,2S)-1-[5-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]-2-methylbutyl]carbamate
CID 53467270
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-[(3S)-1,1-dibromo-4-methylhex-1-en-3-yl]carbamate
CID 15839261

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide?
The IUPAC name of tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide (CID 10067386) is tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1=[S+]CC(C)=N1.[Br-].
What is the InChIKey of tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide?
The InChIKey is DYPYGCHWLLTBGQ-ROLPUNSJSA-N. The full InChI is InChI=1S/C14H24N2O2S.BrH/c1-7-9(2)11(12-15-10(3)8-19-12)16-13(17)18-14(4,5)6;/h9,11H,7-8H2,1-6H3;1H/t9-,11-;/m0./s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide?
tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide has a molecular weight of 365.34 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-methyl-1-(4-methyl-5H-1,3-thiazol-1-ium-2-yl)butyl]carbamate bromide is sourced from PubChem (CID 10067386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).