(E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid

C21H23Cl2NO5 — CID 66933005

IUPAC(E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C12CCC(CC(Oc3ccc(Cl)c(Cl)c3)C1)N2CC1CC1
InChIInChI=1S/C21H23Cl2NO5/c22-17-4-3-14(8-18(17)23)29-15-7-13-5-6-21(10-15,24(13)11-12-1-2-12)16(20(27)28)9-19(25)26/h3-4,8-9,12-13,15H,1-2,5-7,10-11H2,(H,25,26)(H,27,28)/b16-9-
InChIKeyLRNWGTCVTZEAPQ-SXGWCWSVSA-N
MW440.32 g/mol
LogP4.24
Rot. Bonds7

About (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid

(E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid (PubChem CID 66933005) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
PubChem CID66933005
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name(E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C12CCC(CC(Oc3ccc(Cl)c(Cl)c3)C1)N2CC1CC1
InChIInChI=1S/C21H23Cl2NO5/c22-17-4-3-14(8-18(17)23)29-15-7-13-5-6-21(10-15,24(13)11-12-1-2-12)16(20(27)28)9-19(25)26/h3-4,8-9,12-13,15H,1-2,5-7,10-11H2,(H,25,26)(H,27,28)/b16-9-
InChIKeyLRNWGTCVTZEAPQ-SXGWCWSVSA-N
XLogP4.24
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
The IUPAC name of (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid (CID 66933005) is (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)C12CCC(CC(Oc3ccc(Cl)c(Cl)c3)C1)N2CC1CC1.
What is the InChIKey of (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
The InChIKey is LRNWGTCVTZEAPQ-SXGWCWSVSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c22-17-4-3-14(8-18(17)23)29-15-7-13-5-6-21(10-15,24(13)11-12-1-2-12)16(20(27)28)9-19(25)26/h3-4,8-9,12-13,15H,1-2,5-7,10-11H2,(H,25,26)(H,27,28)/b16-9-.
What are the key properties of (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid?
(E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid has a molecular weight of 440.32 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[8-(cyclopropylmethyl)-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-1-yl]but-2-enedioic acid is sourced from PubChem (CID 66933005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).