tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

C16H29IN2O4S — CID 143581724

IUPACtert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N1CCC(CCOSI)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29IN2O4S/c1-12(18(5)15(21)23-16(2,3)4)14(20)19-9-6-13(7-10-19)8-11-22-24-17/h12-13H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyZKLBKBPDDHWFQN-LBPRGKRZSA-N
MW472.39 g/mol
LogP3.89
Rot. Bonds6

About tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 143581724) has the molecular formula C16H29IN2O4S and a molecular weight of 472.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID143581724
Molecular FormulaC16H29IN2O4S
Molecular Weight472.39 g/mol
Exact Mass472.09
IUPAC Nametert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N1CCC(CCOSI)CC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H29IN2O4S/c1-12(18(5)15(21)23-16(2,3)4)14(20)19-9-6-13(7-10-19)8-11-22-24-17/h12-13H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyZKLBKBPDDHWFQN-LBPRGKRZSA-N
XLogP3.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate 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

3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-methylpiperidin-1-yl)-4-oxobutanoic acid
CID 156692162
4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
CID 175352533
methyl (2S)-1-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 129101666
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 66566264
tert-butyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553688
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl]methyl]-N-ethylcarbamate
CID 66566359
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 11026789
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate (CID 143581724) is tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N1CCC(CCOSI)CC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is ZKLBKBPDDHWFQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H29IN2O4S/c1-12(18(5)15(21)23-16(2,3)4)14(20)19-9-6-13(7-10-19)8-11-22-24-17/h12-13H,6-11H2,1-5H3/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 472.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(2-iodosulfanyloxyethyl)piperidin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 143581724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).