ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate

C16H26N2O2S — CID 81339531

IUPACethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2csc(C(C)(C)C)n2)C1
InChIInChI=1S/C16H26N2O2S/c1-5-20-14(19)12-7-6-8-18(9-12)10-13-11-21-15(17-13)16(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyMFTCAOCYXQMSLL-LBPRGKRZSA-N
MW310.46 g/mol
LogP3.22
Rot. Bonds4

About ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate

ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate (PubChem CID 81339531) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate
PubChem CID81339531
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nameethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2csc(C(C)(C)C)n2)C1
InChIInChI=1S/C16H26N2O2S/c1-5-20-14(19)12-7-6-8-18(9-12)10-13-11-21-15(17-13)16(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1
InChIKeyMFTCAOCYXQMSLL-LBPRGKRZSA-N
XLogP3.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
CID 39981170
ethyl 1-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
CID 78787377
ethyl 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetyl]piperidine-3-carboxylate
CID 55505863
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817
ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
ethyl 1-(3,3-dimethylpentyl)piperidine-3-carboxylate
CID 71096303
ethyl (3S)-1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxylate
CID 81338403
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 43440901
ethyl (3S)-1-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]piperidine-3-carboxylate
CID 94828161
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-(3-hydroxy-3-methylbutyl)piperidine-3-carboxylate
CID 79316103
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate (CID 81339531) is ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2csc(C(C)(C)C)n2)C1.
What is the InChIKey of ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate?
The InChIKey is MFTCAOCYXQMSLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-5-20-14(19)12-7-6-8-18(9-12)10-13-11-21-15(17-13)16(2,3)4/h11-12H,5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 81339531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).