tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate

C20H29NO4S — CID 123447566

IUPACtert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC=C(c1scc(C(=O)OC)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29NO4S/c1-7-15(17-13(2)16(12-26-17)18(22)24-6)14-8-10-21(11-9-14)19(23)25-20(3,4)5/h7,12,14H,8-11H2,1-6H3
InChIKeyRAKHLLIVAPXABV-UHFFFAOYSA-N
MW379.52 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate (PubChem CID 123447566) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate
PubChem CID123447566
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC=C(c1scc(C(=O)OC)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H29NO4S/c1-7-15(17-13(2)16(12-26-17)18(22)24-6)14-8-10-21(11-9-14)19(23)25-20(3,4)5/h7,12,14H,8-11H2,1-6H3
InChIKeyRAKHLLIVAPXABV-UHFFFAOYSA-N
XLogP4.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]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-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)ethenyl]piperidine-1-carboxylate
CID 121314985
tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate
CID 123608787
methyl 5-[1-(2,2-dimethylpropanoyloxy)piperidine-4-carbonyl]-4-methylthiophene-3-carboxylate
CID 174782920
tert-butyl carbamate;methyl 5-(cyclohexanecarbonyl)-4-methylthiophene-3-carboxylate
CID 144740528
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66559776
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
CID 123488371
CID 123488371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate (CID 123447566) is tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate is CC=C(c1scc(C(=O)OC)c1C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate?
The InChIKey is RAKHLLIVAPXABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-7-15(17-13(2)16(12-26-17)18(22)24-6)14-8-10-21(11-9-14)19(23)25-20(3,4)5/h7,12,14H,8-11H2,1-6H3.
What are the key properties of tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 379.52 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-methoxycarbonyl-3-methylthiophen-2-yl)prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 123447566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).