tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate

C15H26N2O3S — CID 126824092

IUPACtert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC2CSC2)CC1
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)20-14(19)17-6-4-12(5-7-17)16-13(18)8-11-9-21-10-11/h11-12H,4-10H2,1-3H3,(H,16,18)
InChIKeyYGTCYPFEYVQOGG-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 126824092) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID126824092
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Nametert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC2CSC2)CC1
InChIInChI=1S/C15H26N2O3S/c1-15(2,3)20-14(19)17-6-4-12(5-7-17)16-13(18)8-11-9-21-10-11/h11-12H,4-10H2,1-3H3,(H,16,18)
InChIKeyYGTCYPFEYVQOGG-UHFFFAOYSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
tert-butyl 4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carboxylate;carbonic acid
CID 67802338
tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
CID 108814591
tert-butyl (3R)-3-[[2-(4-cyclononylcyclohexyl)acetyl]amino]pyrrolidine-1-carboxylate
CID 166956086
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
tert-butyl 4-[(1-methylcyclobutanecarbonyl)amino]piperidine-1-carboxylate
CID 126454930
tert-butyl N-[2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916814
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate (CID 126824092) is tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)CC2CSC2)CC1.
What is the InChIKey of tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is YGTCYPFEYVQOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-15(2,3)20-14(19)17-6-4-12(5-7-17)16-13(18)8-11-9-21-10-11/h11-12H,4-10H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 126824092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).