(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C15H22N2O4 — CID 124747076

IUPAC(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](CN)N2CC[C@@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C15H22N2O4/c1-20-13-4-3-10(7-14(13)21-2)12(8-16)17-6-5-11(9-17)15(18)19/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyPMSFHMBZPILRRH-NEPJUHHUSA-N
MW294.35 g/mol
LogP1.11
Rot. Bonds6

About (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 124747076) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID124747076
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H](CN)N2CC[C@@H](C(=O)O)C2)cc1OC
InChIInChI=1S/C15H22N2O4/c1-20-13-4-3-10(7-14(13)21-2)12(8-16)17-6-5-11(9-17)15(18)19/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3,(H,18,19)/t11-,12+/m1/s1
InChIKeyPMSFHMBZPILRRH-NEPJUHHUSA-N
XLogP1.11
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890916
(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124824548
1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890949
1-[2-amino-1-(2-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890915
1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890902
(3S)-1-[(1S)-2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 51698188
(2R)-2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 9161144
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066376
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
2-(3,4-dimethoxyphenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 43581296

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 124747076) is (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is COc1ccc([C@H](CN)N2CC[C@@H](C(=O)O)C2)cc1OC.
What is the InChIKey of (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PMSFHMBZPILRRH-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-13-4-3-10(7-14(13)21-2)12(8-16)17-6-5-11(9-17)15(18)19/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3,(H,18,19)/t11-,12+/m1/s1.
What are the key properties of (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124747076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).