1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C19H29NO4 — CID 122046318

IUPAC1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1cc(CN2CCC(C)(C(=O)O)C2)ccc1OCC(C)C
InChIInChI=1S/C19H29NO4/c1-5-23-17-10-15(6-7-16(17)24-12-14(2)3)11-20-9-8-19(4,13-20)18(21)22/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,21,22)
InChIKeyOVBDNMFMIHVJNE-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.42
Rot. Bonds8

About 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046318) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046318
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCOc1cc(CN2CCC(C)(C(=O)O)C2)ccc1OCC(C)C
InChIInChI=1S/C19H29NO4/c1-5-23-17-10-15(6-7-16(17)24-12-14(2)3)11-20-9-8-19(4,13-20)18(21)22/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,21,22)
InChIKeyOVBDNMFMIHVJNE-UHFFFAOYSA-N
XLogP3.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-ethoxy-4-[(4-ethyl-3,3-dimethylpiperazin-1-yl)methyl]phenoxy]propanoic acid
CID 77097123
(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318221
1-[[4-(2-amino-2-oxoethoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064263
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046108
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262
1-[1-(2-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064270
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046250
1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046301
1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046318) is 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CCOc1cc(CN2CCC(C)(C(=O)O)C2)ccc1OCC(C)C.
What is the InChIKey of 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OVBDNMFMIHVJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-23-17-10-15(6-7-16(17)24-12-14(2)3)11-20-9-8-19(4,13-20)18(21)22/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H,21,22).
What are the key properties of 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 335.44 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).