(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid

C24H29NO6S2 — CID 71664141

IUPAC(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25NO2S2.C4H4O4/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;5-3(6)1-2-4(7)8/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1
InChIKeyIHCHEYUOANVMMB-RWKFXIDCSA-N
MW491.63 g/mol
LogP4.76
Rot. Bonds8

About (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid

(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid (PubChem CID 71664141) has the molecular formula C24H29NO6S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
PubChem CID71664141
Molecular FormulaC24H29NO6S2
Molecular Weight491.63 g/mol
Exact Mass491.14
IUPAC Name(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid
SMILESCc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H25NO2S2.C4H4O4/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;5-3(6)1-2-4(7)8/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1
InChIKeyIHCHEYUOANVMMB-RWKFXIDCSA-N
XLogP4.76
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[(E)-4-(3-methylthiophen-2-yl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 70359988
(3R)-1-[4-(3-methylthiophen-2-yl)-4-thiophen-2-ylbut-3-enyl]piperidine-3-carboxylic acid
CID 54419442
1-[4-(4-chloro-2-methylphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54405184
1-[(Z)-4-(2-methoxyphenyl)-4-(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 23048932
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine
CID 143629002
(3R)-1-[4,4-bis[3-(phenoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265773
1-[4-(1-ethylpyrrol-2-yl)-4-(3-ethylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
CID 54043289
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
(3R)-1-[(Z)-4-(2,6-dimethylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53326406
(3R)-1-[(Z)-4-(2-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 53321703
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidine-4-carboxylic acid
CID 162641304

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid?
The IUPAC name of (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid (CID 71664141) is (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid?
The canonical SMILES for (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid is Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid?
The InChIKey is IHCHEYUOANVMMB-RWKFXIDCSA-N. The full InChI is InChI=1S/C20H25NO2S2.C4H4O4/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;5-3(6)1-2-4(7)8/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m1./s1.
What are the key properties of (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid?
(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid has a molecular weight of 491.63 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 71664141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).