4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane

C21H29NO5S — CID 155716464

IUPAC4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane
SMILESC=C(CC(=O)OCc1ccc(OC)cc1)C(=O)O.CSN1CC2CCC(C2)C1
InChIInChI=1S/C13H14O5.C8H15NS/c1-9(13(15)16)7-12(14)18-8-10-3-5-11(17-2)6-4-10;1-10-9-5-7-2-3-8(4-7)6-9/h3-6H,1,7-8H2,2H3,(H,15,16);7-8H,2-6H2,1H3
InChIKeyTVPPFEFBMQOYAG-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.77
Rot. Bonds7

About 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane

4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane (PubChem CID 155716464) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane
PubChem CID155716464
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane
SMILESC=C(CC(=O)OCc1ccc(OC)cc1)C(=O)O.CSN1CC2CCC(C2)C1
InChIInChI=1S/C13H14O5.C8H15NS/c1-9(13(15)16)7-12(14)18-8-10-3-5-11(17-2)6-4-10;1-10-9-5-7-2-3-8(4-7)6-9/h3-6H,1,7-8H2,2H3,(H,15,16);7-8H,2-6H2,1H3
InChIKeyTVPPFEFBMQOYAG-UHFFFAOYSA-N
XLogP3.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate
CID 163274266
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
(4-methoxyphenyl)methyl 2-(4-aminopyrazol-1-yl)acetate
CID 61285978
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
ethane;(4-methoxyphenyl)methanol;(5S)-3-methyl-3-azabicyclo[3.2.1]octane
CID 145332506
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
(4-methoxyphenyl)methyl N-cyclopropyl-N-(hydroxymethyl)carbamate
CID 90285225
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
dibenzyl (1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 73057854

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane (CID 155716464) is 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane is C=C(CC(=O)OCc1ccc(OC)cc1)C(=O)O.CSN1CC2CCC(C2)C1.
What is the InChIKey of 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane?
The InChIKey is TVPPFEFBMQOYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5.C8H15NS/c1-9(13(15)16)7-12(14)18-8-10-3-5-11(17-2)6-4-10;1-10-9-5-7-2-3-8(4-7)6-9/h3-6H,1,7-8H2,2H3,(H,15,16);7-8H,2-6H2,1H3.
What are the key properties of 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane?
4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane has a molecular weight of 407.53 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methoxy]-2-methylidene-4-oxobutanoic acid;3-methylsulfanyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 155716464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).