ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate

C17H27NO2S — CID 58333085

IUPACethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(C(C)(C)C)s2)CC1
InChIInChI=1S/C17H27NO2S/c1-5-20-16(19)13-8-10-18(11-9-13)12-14-6-7-15(21-14)17(2,3)4/h6-7,13H,5,8-12H2,1-4H3
InChIKeyBGMQPRXQODBFSG-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.82
Rot. Bonds4

About ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate

ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate (PubChem CID 58333085) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate
PubChem CID58333085
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(C(C)(C)C)s2)CC1
InChIInChI=1S/C17H27NO2S/c1-5-20-16(19)13-8-10-18(11-9-13)12-14-6-7-15(21-14)17(2,3)4/h6-7,13H,5,8-12H2,1-4H3
InChIKeyBGMQPRXQODBFSG-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
ethyl 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]piperidine-4-carboxylate
CID 47027248
ethyl 1-[[2-(4-aminophenoxy)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylate
CID 1482785
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
1-[(5-tert-butylthiophen-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745504
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxylate
CID 60886735
ethyl 1-[(3-ethoxycarbonylfuran-2-yl)methyl]piperidine-4-carboxylate
CID 51072756
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[(7-hydroxy-2H-chromen-3-yl)methyl]piperidine-4-carboxylate
CID 58438895

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate (CID 58333085) is ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(C(C)(C)C)s2)CC1.
What is the InChIKey of ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate?
The InChIKey is BGMQPRXQODBFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-5-20-16(19)13-8-10-18(11-9-13)12-14-6-7-15(21-14)17(2,3)4/h6-7,13H,5,8-12H2,1-4H3.
What are the key properties of ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate has a molecular weight of 309.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-tert-butylthiophen-2-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 58333085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).