(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

C20H30N2O8 — CID 51665552

IUPAC(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESCN(C)CCOC(=O)[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)O)[C@H](C(=O)OCCN(C)C)[C@H]2C(=O)O
InChIInChI=1S/C20H30N2O8/c1-21(2)7-9-29-19(27)15-11-5-6-12(13(15)17(23)24)16(14(11)18(25)26)20(28)30-10-8-22(3)4/h5-6,11-16H,7-10H2,1-4H3,(H,23,24)(H,25,26)/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyKIOMUCOGULCZIB-CMXYNOPPSA-N
MW426.47 g/mol
LogP-0.35
Rot. Bonds10

About (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid

(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (PubChem CID 51665552) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
PubChem CID51665552
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
SMILESCN(C)CCOC(=O)[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)O)[C@H](C(=O)OCCN(C)C)[C@H]2C(=O)O
InChIInChI=1S/C20H30N2O8/c1-21(2)7-9-29-19(27)15-11-5-6-12(13(15)17(23)24)16(14(11)18(25)26)20(28)30-10-8-22(3)4/h5-6,11-16H,7-10H2,1-4H3,(H,23,24)(H,25,26)/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyKIOMUCOGULCZIB-CMXYNOPPSA-N
XLogP-0.35
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4S,5R,6R)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 26987924
bis[2-(dimethylamino)ethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291911
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
6-[2-(dimethylamino)ethoxycarbonyl]-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carboxylic acid
CID 3108058
3,6-bis[(4-methylphenyl)methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 58500776
3,6-bis[[4-(hydroxymethyl)phenyl]methoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 58500784
8-(8-carboxytricyclo[4.2.2.02,5]deca-3,9-diene-7-carbonyl)oxycarbonyltricyclo[4.2.2.02,5]deca-3,9-diene-7-carboxylic acid
CID 21139698
2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69045635
(1S,2S,4R,5S,6S,7R)-7-(2-methylpropoxycarbonyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124822405
(1S,2R,3S,4S)-bicyclo[2.2.0]hex-5-ene-2,3-dicarboxylic acid
CID 98163276
3-(3-carboxy-7-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 118573541
2-(dimethylamino)ethyl N,N-dimethylcarbamate
CID 15114748

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The IUPAC name of (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid (CID 51665552) is (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The canonical SMILES for (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is CN(C)CCOC(=O)[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)O)[C@H](C(=O)OCCN(C)C)[C@H]2C(=O)O.
What is the InChIKey of (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
The InChIKey is KIOMUCOGULCZIB-CMXYNOPPSA-N. The full InChI is InChI=1S/C20H30N2O8/c1-21(2)7-9-29-19(27)15-11-5-6-12(13(15)17(23)24)16(14(11)18(25)26)20(28)30-10-8-22(3)4/h5-6,11-16H,7-10H2,1-4H3,(H,23,24)(H,25,26)/t11-,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid?
(1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid has a molecular weight of 426.47 g/mol, XLogP of -0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5S,6S)-3,6-bis[2-(dimethylamino)ethoxycarbonyl]bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid is sourced from PubChem (CID 51665552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).