[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride

C20H31ClN2O — CID 119288433

IUPAC[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)C2CCCNC2)cc1.Cl
InChIInChI=1S/C20H30N2O.ClH/c1-20(2,3)17-10-8-15(9-11-17)18-7-5-13-22(18)19(23)16-6-4-12-21-14-16;/h8-11,16,18,21H,4-7,12-14H2,1-3H3;1H
InChIKeyTYLMKSHBAJNHEE-UHFFFAOYSA-N
MW350.93 g/mol
LogP4.07
Rot. Bonds2

About [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride

[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride (PubChem CID 119288433) has the molecular formula C20H31ClN2O and a molecular weight of 350.93 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
PubChem CID119288433
Molecular FormulaC20H31ClN2O
Molecular Weight350.93 g/mol
Exact Mass350.21
IUPAC Name[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride
SMILESCC(C)(C)c1ccc(C2CCCN2C(=O)C2CCCNC2)cc1.Cl
InChIInChI=1S/C20H30N2O.ClH/c1-20(2,3)17-10-8-15(9-11-17)18-7-5-13-22(18)19(23)16-6-4-12-21-14-16;/h8-11,16,18,21H,4-7,12-14H2,1-3H3;1H
InChIKeyTYLMKSHBAJNHEE-UHFFFAOYSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.93
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119299890
[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119328737
[2-(3-bromophenyl)pyrrolidin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 81128440
(5R)-5-[(2S)-2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94838688
(5R)-5-[2-(4-tert-butylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 75467126
(2-phenylazepan-1-yl)-pyrrolidin-3-ylmethanone
CID 119737819
2-amino-1-[2-(4-tert-butylphenyl)pyrrolidin-1-yl]ethanone
CID 119288426
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119333493
(2-cyclobutylpyrrolidin-1-yl)-piperidin-3-ylmethanone;hydrochloride
CID 119313249
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119700020
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119299881
[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119877995

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The IUPAC name of [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride (CID 119288433) is [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The canonical SMILES for [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride is CC(C)(C)c1ccc(C2CCCN2C(=O)C2CCCNC2)cc1.Cl.
What is the InChIKey of [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The InChIKey is TYLMKSHBAJNHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O.ClH/c1-20(2,3)17-10-8-15(9-11-17)18-7-5-13-22(18)19(23)16-6-4-12-21-14-16;/h8-11,16,18,21H,4-7,12-14H2,1-3H3;1H.
What are the key properties of [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
[2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride has a molecular weight of 350.93 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).