tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

C18H33N3O3S — CID 100661998

IUPACtert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCN(C[C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@H]1CCSC1
InChIInChI=1S/C18H33N3O3S/c1-18(2,3)24-17(23)19-10-16(22)21-8-5-6-14(12-21)11-20(4)15-7-9-25-13-15/h14-15H,5-13H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyCGLHDJHJSHPZNR-CABCVRRESA-N
MW371.55 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 100661998) has the molecular formula C18H33N3O3S and a molecular weight of 371.55 g/mol. Its IUPAC name is tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID100661998
Molecular FormulaC18H33N3O3S
Molecular Weight371.55 g/mol
Exact Mass371.22
IUPAC Nametert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCN(C[C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@H]1CCSC1
InChIInChI=1S/C18H33N3O3S/c1-18(2,3)24-17(23)19-10-16(22)21-8-5-6-14(12-21)11-20(4)15-7-9-25-13-15/h14-15H,5-13H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyCGLHDJHJSHPZNR-CABCVRRESA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]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-methyl-N-[2-oxo-2-[(1-thiomorpholin-4-ylcyclopentyl)methylamino]ethyl]carbamate
CID 52882839
tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate
CID 14405818
tert-butyl N-[(2R)-1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate
CID 18396323
tert-butyl N-[1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate
CID 19598428
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-3-propan-2-ylsulfanylpropan-2-yl]carbamate
CID 23540173
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 23540175
tert-butyl N-[(2S)-1-[4-(aminomethyl)piperidin-1-yl]-4-methylsulfanylbutan-2-yl]carbamate
CID 56985731
tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanylbutan-2-yl]carbamate
CID 57068379
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamate
CID 58783482
tert-butyl N-[(2R)-3-tert-butylsulfanyl-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
CID 89528699
S-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidin-4-yl] ethanethioate
CID 118256373
S-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperidin-4-yl]methyl] ethanethioate
CID 122688027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 100661998) is tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is CN(C[C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@H]1CCSC1.
What is the InChIKey of tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is CGLHDJHJSHPZNR-CABCVRRESA-N. The full InChI is InChI=1S/C18H33N3O3S/c1-18(2,3)24-17(23)19-10-16(22)21-8-5-6-14(12-21)11-20(4)15-7-9-25-13-15/h14-15H,5-13H2,1-4H3,(H,19,23)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 371.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3R)-3-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 100661998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).