tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate

C16H25NO3S — CID 124841368

IUPACtert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1nc([C@H]2CCCOC2)cs1
InChIInChI=1S/C16H25NO3S/c1-15(2,3)20-14(18)16(4,5)13-17-12(10-21-13)11-7-6-8-19-9-11/h10-11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyAISHUJJDSJBUCW-NSHDSACASA-N
MW311.45 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate

tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate (PubChem CID 124841368) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate
PubChem CID124841368
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nametert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1nc([C@H]2CCCOC2)cs1
InChIInChI=1S/C16H25NO3S/c1-15(2,3)20-14(18)16(4,5)13-17-12(10-21-13)11-7-6-8-19-9-11/h10-11H,6-9H2,1-5H3/t11-/m0/s1
InChIKeyAISHUJJDSJBUCW-NSHDSACASA-N
XLogP3.66
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(4-cyclopentyl-1,3-thiazol-2-yl)acetate
CID 62633881
7,7-Dimethyl-4-(2-methyl-4-thiazolyl)-1,8-dioxaspiro[4.5]decan-2-one
CID 580746
Ethyl 2-cyclohexyl-4-thiazoleacetate
CID 15026349
Methyl 4-{4-[4-(acetyloxy)butyl]-1,3-thiazol-2-yl}-3,3-dimethylbutanoate
CID 21927928
3-[(2-Propan-2-yl-1,3-thiazol-4-yl)methyl]oxolan-2-one
CID 117887821
Ethyl 2-(2-cyano-1,3-thiazol-4-yl)hexanoate
CID 141354114
Methyl 2,2-dimethyl-4-(2-propan-2-yl-1,3-thiazol-4-yl)butanoate
CID 164087929
(4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677786
(4S,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677787
(4R,5R)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677788
(4S,5R)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677789
Ethyl 2-(4-cyclohexyl-1,3-thiazol-2-yl)acetate
CID 43235130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate (CID 124841368) is tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate is CC(C)(C)OC(=O)C(C)(C)c1nc([C@H]2CCCOC2)cs1.
What is the InChIKey of tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate?
The InChIKey is AISHUJJDSJBUCW-NSHDSACASA-N. The full InChI is InChI=1S/C16H25NO3S/c1-15(2,3)20-14(18)16(4,5)13-17-12(10-21-13)11-7-6-8-19-9-11/h10-11H,6-9H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate?
tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate has a molecular weight of 311.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate is sourced from PubChem (CID 124841368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).