(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C15H21ClN2O4 — CID 119910879

IUPAC(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1ccc(C)cc1NC(=O)CN1CCC[C@H]1C(=O)O.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-10-5-6-13(21-2)11(8-10)16-14(18)9-17-7-3-4-12(17)15(19)20;/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,18)(H,19,20);1H/t12-;/m0./s1
InChIKeyFTAHFOIFDXKFOI-YDALLXLXSA-N
MW328.80 g/mol
LogP1.91
Rot. Bonds5

About (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119910879) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119910879
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1ccc(C)cc1NC(=O)CN1CCC[C@H]1C(=O)O.Cl
InChIInChI=1S/C15H20N2O4.ClH/c1-10-5-6-13(21-2)11(8-10)16-14(18)9-17-7-3-4-12(17)15(19)20;/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,18)(H,19,20);1H/t12-;/m0./s1
InChIKeyFTAHFOIFDXKFOI-YDALLXLXSA-N
XLogP1.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
N-(2-methoxy-5-methylphenyl)-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51172175
N-(2-methoxy-5-methylphenyl)-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 94824962
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 110919010
methyl 2-[1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]piperidin-2-yl]acetate
CID 47060322
1-[2-(5-amino-2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 43212131
(2S)-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 119910886
N-(2-methoxy-5-methylphenyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 25470768
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909298
(2S)-1-[3-(4-chloro-2,5-dimethoxyanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910796
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119910879) is (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is COc1ccc(C)cc1NC(=O)CN1CCC[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is FTAHFOIFDXKFOI-YDALLXLXSA-N. The full InChI is InChI=1S/C15H20N2O4.ClH/c1-10-5-6-13(21-2)11(8-10)16-14(18)9-17-7-3-4-12(17)15(19)20;/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,18)(H,19,20);1H/t12-;/m0./s1.
What are the key properties of (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 328.80 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119910879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).