tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate

C15H27N3O3S — CID 168890437

IUPACtert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)/C(N)=C/S)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N3O3S/c1-5-18(13(19)12(16)10-22)11-7-6-8-17(9-11)14(20)21-15(2,3)4/h10-11,22H,5-9,16H2,1-4H3/b12-10-
InChIKeyDUKMYUULLYNTEB-BENRWUELSA-N
MW329.47 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate

tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate (PubChem CID 168890437) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate
PubChem CID168890437
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Nametert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(C(=O)/C(N)=C/S)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H27N3O3S/c1-5-18(13(19)12(16)10-22)11-7-6-8-17(9-11)14(20)21-15(2,3)4/h10-11,22H,5-9,16H2,1-4H3/b12-10-
InChIKeyDUKMYUULLYNTEB-BENRWUELSA-N
XLogP1.96
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]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 N-[1-(2-aminoacetyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566208
3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylic acid
CID 67045293
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 3-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate
CID 155390564
tert-butyl (3R)-3-[[(2S)-2-aminopropanoyl]-methylamino]piperidine-1-carboxylate
CID 66564098
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
tert-butyl 4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 55591816
tert-butyl 3-[1-ethylsulfonylpropan-2-yl(methyl)amino]piperidine-1-carboxylate
CID 167963679
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate (CID 168890437) is tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate is CCN(C(=O)/C(N)=C/S)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate?
The InChIKey is DUKMYUULLYNTEB-BENRWUELSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-5-18(13(19)12(16)10-22)11-7-6-8-17(9-11)14(20)21-15(2,3)4/h10-11,22H,5-9,16H2,1-4H3/b12-10-.
What are the key properties of tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate?
tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate has a molecular weight of 329.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(Z)-2-amino-3-sulfanylprop-2-enoyl]-ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 168890437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).