1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride

C16H23ClN2O3 — CID 119904700

IUPAC1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1cc(C)c(NC(=O)CN2CCC(C(=O)O)C2)c(C)c1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-6-11(2)15(12(3)7-10)17-14(19)9-18-5-4-13(8-18)16(20)21;/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,19)(H,20,21);1H
InChIKeyMSAUQHQPNCVVBA-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.38
Rot. Bonds4

About 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119904700) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119904700
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1cc(C)c(NC(=O)CN2CCC(C(=O)O)C2)c(C)c1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-6-11(2)15(12(3)7-10)17-14(19)9-18-5-4-13(8-18)16(20)21;/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,19)(H,20,21);1H
InChIKeyMSAUQHQPNCVVBA-UHFFFAOYSA-N
XLogP2.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026146
2-[(3S)-3-methylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2681954
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909298
2-[(3R)-3-aminopiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 102977555
1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 55151558
2-[4-(methylaminomethyl)piperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 119922259
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031207
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 16909868
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8930661
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 2653141
2-[16-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3090863
2-[[2-[3-(methylamino)piperidin-1-yl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 119918211

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119904700) is 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride is Cc1cc(C)c(NC(=O)CN2CCC(C(=O)O)C2)c(C)c1.Cl.
What is the InChIKey of 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is MSAUQHQPNCVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-10-6-11(2)15(12(3)7-10)17-14(19)9-18-5-4-13(8-18)16(20)21;/h6-7,13H,4-5,8-9H2,1-3H3,(H,17,19)(H,20,21);1H.
What are the key properties of 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119904700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).