1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C21H31ClN2O3 — CID 119908908

IUPAC1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCCC2C(=O)O)cc1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-21(2,3)16-10-8-15(9-11-16)17-6-5-13-23(17)19(24)14-22-12-4-7-18(22)20(25)26;/h8-11,17-18H,4-7,12-14H2,1-3H3,(H,25,26);1H
InChIKeyONQLYGLMRCXJSU-UHFFFAOYSA-N
MW394.94 g/mol
LogP3.62
Rot. Bonds4

About 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119908908) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119908908
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCCC2C(=O)O)cc1.Cl
InChIInChI=1S/C21H30N2O3.ClH/c1-21(2,3)16-10-8-15(9-11-16)17-6-5-13-23(17)19(24)14-22-12-4-7-18(22)20(25)26;/h8-11,17-18H,4-7,12-14H2,1-3H3,(H,25,26);1H
InChIKeyONQLYGLMRCXJSU-UHFFFAOYSA-N
XLogP3.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750844
2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119721663
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 120771691
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
2-[4-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78899363
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 78897668
[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119288433
1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethanone
CID 112841360

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119908908) is 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CC(C)(C)c1ccc(C2CCCN2C(=O)CN2CCCC2C(=O)O)cc1.Cl.
What is the InChIKey of 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is ONQLYGLMRCXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3.ClH/c1-21(2,3)16-10-8-15(9-11-16)17-6-5-13-23(17)19(24)14-22-12-4-7-18(22)20(25)26;/h8-11,17-18H,4-7,12-14H2,1-3H3,(H,25,26);1H.
What are the key properties of 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).