(3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

C22H30ClNO4S2 — CID 45263328

IUPAC(3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCOCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1COC.Cl
InChIInChI=1S/C22H29NO4S2.ClH/c1-26-14-17-7-11-28-20(17)19(21-18(15-27-2)8-12-29-21)6-4-10-23-9-3-5-16(13-23)22(24)25;/h6-8,11-12,16H,3-5,9-10,13-15H2,1-2H3,(H,24,25);1H/t16-;/m1./s1
InChIKeyGSHGNZAZIANCTL-PKLMIRHRSA-N
MW472.07 g/mol
LogP5.14
Rot. Bonds10

About (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45263328) has the molecular formula C22H30ClNO4S2 and a molecular weight of 472.07 g/mol. Its IUPAC name is (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45263328
Molecular FormulaC22H30ClNO4S2
Molecular Weight472.07 g/mol
Exact Mass471.13
IUPAC Name(3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCOCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1COC.Cl
InChIInChI=1S/C22H29NO4S2.ClH/c1-26-14-17-7-11-28-20(17)19(21-18(15-27-2)8-12-29-21)6-4-10-23-9-3-5-16(13-23)22(24)25;/h6-8,11-12,16H,3-5,9-10,13-15H2,1-2H3,(H,24,25);1H/t16-;/m1./s1
InChIKeyGSHGNZAZIANCTL-PKLMIRHRSA-N
XLogP5.14
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45263328) is (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is COCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1COC.Cl.
What is the InChIKey of (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is GSHGNZAZIANCTL-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H29NO4S2.ClH/c1-26-14-17-7-11-28-20(17)19(21-18(15-27-2)8-12-29-21)6-4-10-23-9-3-5-16(13-23)22(24)25;/h6-8,11-12,16H,3-5,9-10,13-15H2,1-2H3,(H,24,25);1H/t16-;/m1./s1.
What are the key properties of (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 472.07 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4,4-bis[3-(methoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).