(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

C15H22N2O4 — CID 124824548

IUPAC(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H](CN)N2CC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C15H22N2O4/c1-20-11-3-4-14(21-2)12(7-11)13(8-16)17-6-5-10(9-17)15(18)19/h3-4,7,10,13H,5-6,8-9,16H2,1-2H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyMISAPEIPIMQEJA-ZWNOBZJWSA-N
MW294.35 g/mol
LogP1.11
Rot. Bonds6

About (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 124824548) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID124824548
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(OC)c([C@@H](CN)N2CC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C15H22N2O4/c1-20-11-3-4-14(21-2)12(7-11)13(8-16)17-6-5-10(9-17)15(18)19/h3-4,7,10,13H,5-6,8-9,16H2,1-2H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyMISAPEIPIMQEJA-ZWNOBZJWSA-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-(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-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 44890916
(3R)-1-[(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124747076
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249
(3R)-1-[(1R)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124784509
1-[1-[1-(2,5-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907878
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[1-(2,5-dimethoxyphenyl)propyl]piperidine-2-carboxylic acid
CID 4559409
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 124824548) is (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is COc1ccc(OC)c([C@@H](CN)N2CC[C@@H](C(=O)O)C2)c1.
What is the InChIKey of (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MISAPEIPIMQEJA-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-11-3-4-14(21-2)12(7-11)13(8-16)17-6-5-10(9-17)15(18)19/h3-4,7,10,13H,5-6,8-9,16H2,1-2H3,(H,18,19)/t10-,13-/m1/s1.
What are the key properties of (3R)-1-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(1S)-2-amino-1-(2,5-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-[(1S)-2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124824548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).