3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid

C17H25NO4 — CID 83980735

IUPAC3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccc(CN2CCC(CC(C)C(=O)O)C2)cc1OC
InChIInChI=1S/C17H25NO4/c1-12(17(19)20)8-14-6-7-18(11-14)10-13-4-5-15(21-2)16(9-13)22-3/h4-5,9,12,14H,6-8,10-11H2,1-3H3,(H,19,20)
InChIKeyBRRNOCXVUHAVED-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.64
Rot. Bonds7

About 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid

3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid (PubChem CID 83980735) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
PubChem CID83980735
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid
SMILESCOc1ccc(CN2CCC(CC(C)C(=O)O)C2)cc1OC
InChIInChI=1S/C17H25NO4/c1-12(17(19)20)8-14-6-7-18(11-14)10-13-4-5-15(21-2)16(9-13)22-3/h4-5,9,12,14H,6-8,10-11H2,1-3H3,(H,19,20)
InChIKeyBRRNOCXVUHAVED-UHFFFAOYSA-N
XLogP2.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]acetic acid
CID 62689773
N-[[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 62512758
3-(2-chloroethyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine
CID 114800709
2-[1-[(3,4-dimethoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 64615889
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 83982703
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-one
CID 83980733
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95861526
2-methyl-3-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]propanamide
CID 83980883
3-(bromomethyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 80680131

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid (CID 83980735) is 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid is COc1ccc(CN2CCC(CC(C)C(=O)O)C2)cc1OC.
What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid?
The InChIKey is BRRNOCXVUHAVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(17(19)20)8-14-6-7-18(11-14)10-13-4-5-15(21-2)16(9-13)22-3/h4-5,9,12,14H,6-8,10-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid?
3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83980735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).