2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid

C23H23NO6 — CID 126739933

IUPAC2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1cc(OC)c(OCc2ccccc2)cc1C#CC1CCCN1C(=O)O
InChIInChI=1S/C23H23NO6/c1-28-20-14-19(22(25)29-2)17(10-11-18-9-6-12-24(18)23(26)27)13-21(20)30-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,18H,6,9,12,15H2,1-2H3,(H,26,27)
InChIKeyBXOPPUZPZUYREU-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.55
Rot. Bonds5

About 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid

2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid (PubChem CID 126739933) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid
PubChem CID126739933
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1cc(OC)c(OCc2ccccc2)cc1C#CC1CCCN1C(=O)O
InChIInChI=1S/C23H23NO6/c1-28-20-14-19(22(25)29-2)17(10-11-18-9-6-12-24(18)23(26)27)13-21(20)30-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,18H,6,9,12,15H2,1-2H3,(H,26,27)
InChIKeyBXOPPUZPZUYREU-UHFFFAOYSA-N
XLogP3.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 5-methoxy-2-(methoxymethoxy)-4-phenylmethoxybenzoate
CID 10936482
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate
CID 102431225
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid (CID 126739933) is 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid is COC(=O)c1cc(OC)c(OCc2ccccc2)cc1C#CC1CCCN1C(=O)O.
What is the InChIKey of 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BXOPPUZPZUYREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c1-28-20-14-19(22(25)29-2)17(10-11-18-9-6-12-24(18)23(26)27)13-21(20)30-15-16-7-4-3-5-8-16/h3-5,7-8,13-14,18H,6,9,12,15H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid?
2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-2-methoxycarbonyl-5-phenylmethoxyphenyl)ethynyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126739933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).