1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine

C25H50N2 — CID 126724264

IUPAC1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine
SMILESCC(C)(CCC(C)(C)N1CC[C@H](C(C)(C)C)C1)C1CCCN(C(C)(C)C)C1
InChIInChI=1S/C25H50N2/c1-22(2,3)20-13-17-27(18-20)25(9,10)15-14-24(7,8)21-12-11-16-26(19-21)23(4,5)6/h20-21H,11-19H2,1-10H3/t20-,21?/m0/s1
InChIKeyMHXVNTZOUUEGPN-BGERDNNASA-N
MW378.69 g/mol
LogP6.45
Rot. Bonds5

About 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine

1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine (PubChem CID 126724264) has the molecular formula C25H50N2 and a molecular weight of 378.69 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine
PubChem CID126724264
Molecular FormulaC25H50N2
Molecular Weight378.69 g/mol
Exact Mass378.40
IUPAC Name1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine
SMILESCC(C)(CCC(C)(C)N1CC[C@H](C(C)(C)C)C1)C1CCCN(C(C)(C)C)C1
InChIInChI=1S/C25H50N2/c1-22(2,3)20-13-17-27(18-20)25(9,10)15-14-24(7,8)21-12-11-16-26(19-21)23(4,5)6/h20-21H,11-19H2,1-10H3/t20-,21?/m0/s1
InChIKeyMHXVNTZOUUEGPN-BGERDNNASA-N
XLogP6.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine?
The IUPAC name of 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine (CID 126724264) is 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine.
What is the SMILES notation for 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine?
The canonical SMILES for 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine is CC(C)(CCC(C)(C)N1CC[C@H](C(C)(C)C)C1)C1CCCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine?
The InChIKey is MHXVNTZOUUEGPN-BGERDNNASA-N. The full InChI is InChI=1S/C25H50N2/c1-22(2,3)20-13-17-27(18-20)25(9,10)15-14-24(7,8)21-12-11-16-26(19-21)23(4,5)6/h20-21H,11-19H2,1-10H3/t20-,21?/m0/s1.
What are the key properties of 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine?
1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine has a molecular weight of 378.69 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-[(3R)-3-tert-butylpyrrolidin-1-yl]-2,5-dimethylhexan-2-yl]piperidine is sourced from PubChem (CID 126724264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).