3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine

C22H44N2 — CID 126539958

IUPAC3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine
SMILESCCN1CCCC(C(C)(C)CCC(C)N2CCC(C(C)(C)C)C2)C1
InChIInChI=1S/C22H44N2/c1-8-23-14-9-10-20(16-23)22(6,7)13-11-18(2)24-15-12-19(17-24)21(3,4)5/h18-20H,8-17H2,1-7H3
InChIKeyGVGKRAQHNPUBDJ-UHFFFAOYSA-N
MW336.61 g/mol
LogP5.28
Rot. Bonds6

About 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine

3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine (PubChem CID 126539958) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine.

Molecular Properties

Compound Name3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine
PubChem CID126539958
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Name3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine
SMILESCCN1CCCC(C(C)(C)CCC(C)N2CCC(C(C)(C)C)C2)C1
InChIInChI=1S/C22H44N2/c1-8-23-14-9-10-20(16-23)22(6,7)13-11-18(2)24-15-12-19(17-24)21(3,4)5/h18-20H,8-17H2,1-7H3
InChIKeyGVGKRAQHNPUBDJ-UHFFFAOYSA-N
XLogP5.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine?
The IUPAC name of 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine (CID 126539958) is 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine.
What is the SMILES notation for 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine?
The canonical SMILES for 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine is CCN1CCCC(C(C)(C)CCC(C)N2CCC(C(C)(C)C)C2)C1.
What is the InChIKey of 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine?
The InChIKey is GVGKRAQHNPUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2/c1-8-23-14-9-10-20(16-23)22(6,7)13-11-18(2)24-15-12-19(17-24)21(3,4)5/h18-20H,8-17H2,1-7H3.
What are the key properties of 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine?
3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine has a molecular weight of 336.61 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-tert-butylpyrrolidin-1-yl)-2-methylhexan-2-yl]-1-ethylpiperidine is sourced from PubChem (CID 126539958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).