3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one

C18H33NO2 — CID 90244747

IUPAC3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one
SMILESCC1C[C@@H](C(C)C)N(C(=O)C(C(C)C)C2CCCOC2)C1
InChIInChI=1S/C18H33NO2/c1-12(2)16-9-14(5)10-19(16)18(20)17(13(3)4)15-7-6-8-21-11-15/h12-17H,6-11H2,1-5H3/t14?,15?,16-,17?/m0/s1
InChIKeyKBVVVEBOJRXFBN-PYCMUAIMSA-N
MW295.47 g/mol
LogP3.58
Rot. Bonds4

About 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one

3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one (PubChem CID 90244747) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one
PubChem CID90244747
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one
SMILESCC1C[C@@H](C(C)C)N(C(=O)C(C(C)C)C2CCCOC2)C1
InChIInChI=1S/C18H33NO2/c1-12(2)16-9-14(5)10-19(16)18(20)17(13(3)4)15-7-6-8-21-11-15/h12-17H,6-11H2,1-5H3/t14?,15?,16-,17?/m0/s1
InChIKeyKBVVVEBOJRXFBN-PYCMUAIMSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
The IUPAC name of 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one (CID 90244747) is 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one is CC1C[C@@H](C(C)C)N(C(=O)C(C(C)C)C2CCCOC2)C1.
What is the InChIKey of 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
The InChIKey is KBVVVEBOJRXFBN-PYCMUAIMSA-N. The full InChI is InChI=1S/C18H33NO2/c1-12(2)16-9-14(5)10-19(16)18(20)17(13(3)4)15-7-6-8-21-11-15/h12-17H,6-11H2,1-5H3/t14?,15?,16-,17?/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one?
3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-4-methyl-2-propan-2-ylpyrrolidin-1-yl]-2-(oxan-3-yl)butan-1-one is sourced from PubChem (CID 90244747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).