tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate

C17H32N2O2S — CID 103759699

IUPACtert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCC2CCCCS2)C1
InChIInChI=1S/C17H32N2O2S/c1-17(2,3)21-16(20)19-9-6-7-14(13-19)11-18-12-15-8-4-5-10-22-15/h14-15,18H,4-13H2,1-3H3
InChIKeyQAKBXMMNYAWWMS-UHFFFAOYSA-N
MW328.52 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 103759699) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID103759699
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Nametert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNCC2CCCCS2)C1
InChIInChI=1S/C17H32N2O2S/c1-17(2,3)21-16(20)19-9-6-7-14(13-19)11-18-12-15-8-4-5-10-22-15/h14-15,18H,4-13H2,1-3H3
InChIKeyQAKBXMMNYAWWMS-UHFFFAOYSA-N
XLogP3.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 3-[[(2-hydroxycyclohexyl)amino]methyl]piperidine-1-carboxylate
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2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
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tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
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tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530
tert-butyl 3-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]piperidine-1-carboxylate
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tert-butyl 3-[(3-methylsulfinylbutylamino)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate (CID 103759699) is tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNCC2CCCCS2)C1.
What is the InChIKey of tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is QAKBXMMNYAWWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-17(2,3)21-16(20)19-9-6-7-14(13-19)11-18-12-15-8-4-5-10-22-15/h14-15,18H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 328.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103759699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).