tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate

C13H24N2O2S — CID 86662008

IUPACtert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CS2)CC1
InChIInChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)14-10-4-6-15(7-5-10)8-11-9-18-11/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyNNRZNOGUFIELQN-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate (PubChem CID 86662008) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
PubChem CID86662008
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nametert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CC2CS2)CC1
InChIInChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)14-10-4-6-15(7-5-10)8-11-9-18-11/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyNNRZNOGUFIELQN-UHFFFAOYSA-N
XLogP2.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methanesulfinic acid
CID 174605400
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
tert-butyl N-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]carbamate
CID 86330277
tert-butyl N-(1-methylpiperidin-4-yl)carbamate;ethane
CID 142994161
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylcarbamic acid
CID 90951819
tert-butyl N-[1-(2-ethylsulfanylethyl)piperidin-4-yl]carbamate
CID 69118169
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate
CID 70931463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate (CID 86662008) is tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CC2CS2)CC1.
What is the InChIKey of tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate?
The InChIKey is NNRZNOGUFIELQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)14-10-4-6-15(7-5-10)8-11-9-18-11/h10-11H,4-9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate has a molecular weight of 272.41 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(thiiran-2-ylmethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 86662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).