tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate

C17H26N2O3S — CID 97167013

IUPACtert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CC(=O)c2cccs2)C1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)22-16(21)18(4)13-7-5-9-19(11-13)12-14(20)15-8-6-10-23-15/h6,8,10,13H,5,7,9,11-12H2,1-4H3/t13-/m1/s1
InChIKeyWWCPKYAFPINOIC-CYBMUJFWSA-N
MW338.47 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate

tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate (PubChem CID 97167013) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
PubChem CID97167013
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Nametert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CC(=O)c2cccs2)C1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)22-16(21)18(4)13-7-5-9-19(11-13)12-14(20)15-8-6-10-23-15/h6,8,10,13H,5,7,9,11-12H2,1-4H3/t13-/m1/s1
InChIKeyWWCPKYAFPINOIC-CYBMUJFWSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-[2-(furan-2-yl)-2-oxoethyl]piperidin-3-yl]-N-methylcarbamate
CID 97167011
2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
tert-butyl N-[[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]methyl]carbamate
CID 97174464
2-(4-hydroxy-3-methylpiperidin-1-yl)-1-thiophen-2-ylethanone
CID 114679282
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-pyrazin-2-ylethyl)piperidin-3-yl]carbamate
CID 97167017
tert-butyl N-[[1-(2-oxo-2-thiophen-2-ylethyl)pyrrolidin-3-yl]methyl]carbamate
CID 71632467
tert-butyl N-methyl-N-(1-thiophen-2-ylsulfonylpiperidin-3-yl)carbamate
CID 71647043
2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
CID 63622264
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
tert-butyl N-methyl-N-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]carbamate
CID 86792769
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-thiophen-2-ylethanone
CID 43228957
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
CID 81198916

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate (CID 97167013) is tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(CC(=O)c2cccs2)C1.
What is the InChIKey of tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate?
The InChIKey is WWCPKYAFPINOIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)22-16(21)18(4)13-7-5-9-19(11-13)12-14(20)15-8-6-10-23-15/h6,8,10,13H,5,7,9,11-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate has a molecular weight of 338.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 97167013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).