5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine

C16H28N2 — CID 142264863

IUPAC5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine
SMILESCC(C)[C@@H]1CCN(C2CC=C(C(C)(C)C)C=N2)C1
InChIInChI=1S/C16H28N2/c1-12(2)13-8-9-18(11-13)15-7-6-14(10-17-15)16(3,4)5/h6,10,12-13,15H,7-9,11H2,1-5H3/t13-,15?/m1/s1
InChIKeyHLSHXUOSGYBVFN-AFYYWNPRSA-N
MW248.41 g/mol
LogP3.74
Rot. Bonds2

About 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine

5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine (PubChem CID 142264863) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine.

Molecular Properties

Compound Name5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine
PubChem CID142264863
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine
SMILESCC(C)[C@@H]1CCN(C2CC=C(C(C)(C)C)C=N2)C1
InChIInChI=1S/C16H28N2/c1-12(2)13-8-9-18(11-13)15-7-6-14(10-17-15)16(3,4)5/h6,10,12-13,15H,7-9,11H2,1-5H3/t13-,15?/m1/s1
InChIKeyHLSHXUOSGYBVFN-AFYYWNPRSA-N
XLogP3.74
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-Methylpyrrolidin-3-yl)-2,3-dihydropyridine
CID 90789433

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine?
The IUPAC name of 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine (CID 142264863) is 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine.
What is the SMILES notation for 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine?
The canonical SMILES for 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine is CC(C)[C@@H]1CCN(C2CC=C(C(C)(C)C)C=N2)C1.
What is the InChIKey of 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine?
The InChIKey is HLSHXUOSGYBVFN-AFYYWNPRSA-N. The full InChI is InChI=1S/C16H28N2/c1-12(2)13-8-9-18(11-13)15-7-6-14(10-17-15)16(3,4)5/h6,10,12-13,15H,7-9,11H2,1-5H3/t13-,15?/m1/s1.
What are the key properties of 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine?
5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine has a molecular weight of 248.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(3S)-3-propan-2-ylpyrrolidin-1-yl]-2,3-dihydropyridine is sourced from PubChem (CID 142264863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).