tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H23NO4S — CID 59542587

IUPACtert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1csc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H23NO4S/c1-5-21-15(19)13-10-14(23-11-13)12-6-8-18(9-7-12)16(20)22-17(2,3)4/h6,10-11H,5,7-9H2,1-4H3
InChIKeyNNZGPYHDVBCEBN-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59542587) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID59542587
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)c1csc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H23NO4S/c1-5-21-15(19)13-10-14(23-11-13)12-6-8-18(9-7-12)16(20)22-17(2,3)4/h6,10-11H,5,7-9H2,1-4H3
InChIKeyNNZGPYHDVBCEBN-UHFFFAOYSA-N
XLogP3.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]thiophene-2-sulfonic acid
CID 87530646
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-3a,4-dihydro-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 170948357
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167442337
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 59542587) is tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)c1csc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NNZGPYHDVBCEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-5-21-15(19)13-10-14(23-11-13)12-6-8-18(9-7-12)16(20)22-17(2,3)4/h6,10-11H,5,7-9H2,1-4H3.
What are the key properties of tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59542587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).