tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate

C19H36N2O3S — CID 166745842

IUPACtert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate
SMILESC=CCN([C@@H](C)C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)C(C)(C)C
InChIInChI=1S/C19H36N2O3S/c1-9-12-21(25(23)19(6,7)8)15(2)16-10-13-20(14-11-16)17(22)24-18(3,4)5/h9,15-16H,1,10-14H2,2-8H3/t15-,25?/m0/s1
InChIKeyZHQLSLSFQQMNCO-JMTKMGNOSA-N
MW372.58 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 166745842) has the molecular formula C19H36N2O3S and a molecular weight of 372.58 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID166745842
Molecular FormulaC19H36N2O3S
Molecular Weight372.58 g/mol
Exact Mass372.24
IUPAC Nametert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate
SMILESC=CCN([C@@H](C)C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)C(C)(C)C
InChIInChI=1S/C19H36N2O3S/c1-9-12-21(25(23)19(6,7)8)15(2)16-10-13-20(14-11-16)17(22)24-18(3,4)5/h9,15-16H,1,10-14H2,2-8H3/t15-,25?/m0/s1
InChIKeyZHQLSLSFQQMNCO-JMTKMGNOSA-N
XLogP3.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate 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 4-[2-[cyclopropyl(prop-2-enyl)amino]-1-hydroxy-2-oxoethyl]piperidine-1-carboxylate
CID 138013999
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-(2-methylbut-3-enyl)piperidine-1-carboxylate
CID 142324969
4-[(1S)-1-[tert-butylsulfinyl(2-hydroxypropyl)amino]ethyl]piperidine-1-carboxylic acid
CID 166746005
tert-butyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-3-methylbutyl]piperidine-1-carboxylate
CID 137372967
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 3-(1-fluoropent-4-enyl)pyrrolidine-1-carboxylate
CID 146486000
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate (CID 166745842) is tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate is C=CCN([C@@H](C)C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is ZHQLSLSFQQMNCO-JMTKMGNOSA-N. The full InChI is InChI=1S/C19H36N2O3S/c1-9-12-21(25(23)19(6,7)8)15(2)16-10-13-20(14-11-16)17(22)24-18(3,4)5/h9,15-16H,1,10-14H2,2-8H3/t15-,25?/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 372.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-[tert-butylsulfinyl(prop-2-enyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166745842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).