(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate

C22H28ClNO7 — CID 171377510

IUPAC(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24ClNO3.C4H4O4/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2;5-3(6)1-2-4(7)8/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBHXGTFUQDGMXHA-WLHGVMLRSA-N
MW453.92 g/mol
LogP3.38
Rot. Bonds7

About (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate

(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate (PubChem CID 171377510) has the molecular formula C22H28ClNO7 and a molecular weight of 453.92 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
PubChem CID171377510
Molecular FormulaC22H28ClNO7
Molecular Weight453.92 g/mol
Exact Mass453.16
IUPAC Name(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
SMILESCCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24ClNO3.C4H4O4/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2;5-3(6)1-2-4(7)8/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBHXGTFUQDGMXHA-WLHGVMLRSA-N
XLogP3.38
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenoxy)butanoic acid;(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 66694783
(Z)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-cyanophenoxy)propanoate
CID 46905504
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate
CID 10473293
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate
CID 10473109
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
(2S)-2-(4-chlorophenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 27233651
(E)-but-2-enedioic acid;3-[4-chloro-3-(trifluoromethyl)phenoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 66932882
[2-[2-[2-(4-chlorophenoxy)acetyl]hydrazinyl]-2-oxoethyl] (2S)-2-phenoxybutanoate
CID 7555599
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(4-chlorophenyl)-2-phenylprop-2-enoate
CID 20838551

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
The IUPAC name of (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate (CID 171377510) is (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
The canonical SMILES for (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate is CCC(Oc1ccc(Cl)cc1)C(=O)OC1CC2CCC(C1)N2C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
The InChIKey is BHXGTFUQDGMXHA-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H24ClNO3.C4H4O4/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2;5-3(6)1-2-4(7)8/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate?
(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate has a molecular weight of 453.92 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate is sourced from PubChem (CID 171377510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).