tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate

C16H25ClN2O2S — CID 107166945

IUPACtert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NCc2cc(Cl)cs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25ClN2O2S/c1-11-7-13(18-9-14-8-12(17)10-22-14)5-6-19(11)15(20)21-16(2,3)4/h8,10-11,13,18H,5-7,9H2,1-4H3
InChIKeySDTPNMZVLFMFFH-UHFFFAOYSA-N
MW344.91 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate (PubChem CID 107166945) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
PubChem CID107166945
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Nametert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(NCc2cc(Cl)cs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25ClN2O2S/c1-11-7-13(18-9-14-8-12(17)10-22-14)5-6-19(11)15(20)21-16(2,3)4/h8,10-11,13,18H,5-7,9H2,1-4H3
InChIKeySDTPNMZVLFMFFH-UHFFFAOYSA-N
XLogP4.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-methyl-4-(1H-pyrazol-4-ylmethylamino)piperidine-1-carboxylate
CID 166514038
tert-butyl 4-[(3-ethylimidazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107255150
tert-butyl 4-[(5-bromo-3-pyridinyl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095257
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
tert-butyl 4-(1H-imidazol-2-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107095228
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
CID 107095292
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
N-[(4-chlorothiophen-2-yl)methyl]-1-methylpiperidin-4-amine
CID 79420660
tert-butyl 4-[(4-carbamoylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 103801907
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095221
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107255197
tert-butyl 2-methyl-4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 107095247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate (CID 107166945) is tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate is CC1CC(NCc2cc(Cl)cs2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The InChIKey is SDTPNMZVLFMFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-11-7-13(18-9-14-8-12(17)10-22-14)5-6-19(11)15(20)21-16(2,3)4/h8,10-11,13,18H,5-7,9H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate has a molecular weight of 344.91 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107166945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).