ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate

C22H29NO2S2 — CID 11555813

IUPACethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCC=C(c2sccc2C)c2sccc2C)C1
InChIInChI=1S/C22H29NO2S2/c1-4-25-22(24)18-7-5-11-23(15-18)12-6-8-19(20-16(2)9-13-26-20)21-17(3)10-14-27-21/h8-10,13-14,18H,4-7,11-12,15H2,1-3H3/t18-/m1/s1
InChIKeyNSGCWILIYQUGIO-GOSISDBHSA-N
MW403.61 g/mol
LogP5.52
Rot. Bonds7

About ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate

ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate (PubChem CID 11555813) has the molecular formula C22H29NO2S2 and a molecular weight of 403.61 g/mol. Its IUPAC name is ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate
PubChem CID11555813
Molecular FormulaC22H29NO2S2
Molecular Weight403.61 g/mol
Exact Mass403.16
IUPAC Nameethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCC=C(c2sccc2C)c2sccc2C)C1
InChIInChI=1S/C22H29NO2S2/c1-4-25-22(24)18-7-5-11-23(15-18)12-6-8-19(20-16(2)9-13-26-20)21-17(3)10-14-27-21/h8-10,13-14,18H,4-7,11-12,15H2,1-3H3/t18-/m1/s1
InChIKeyNSGCWILIYQUGIO-GOSISDBHSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate (CID 11555813) is ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCC=C(c2sccc2C)c2sccc2C)C1.
What is the InChIKey of ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?
The InChIKey is NSGCWILIYQUGIO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29NO2S2/c1-4-25-22(24)18-7-5-11-23(15-18)12-6-8-19(20-16(2)9-13-26-20)21-17(3)10-14-27-21/h8-10,13-14,18H,4-7,11-12,15H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate?
ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate has a molecular weight of 403.61 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 11555813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).