(2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one

C16H27NO2 — CID 143362871

IUPAC(2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one
SMILESCC(=O)C1C[C@@H](C)CN1C(=O)[C@@H](C)C1CCCCC1
InChIInChI=1S/C16H27NO2/c1-11-9-15(13(3)18)17(10-11)16(19)12(2)14-7-5-4-6-8-14/h11-12,14-15H,4-10H2,1-3H3/t11-,12+,15?/m1/s1
InChIKeyQIAQHRRBXKFADN-ZVORSSOTSA-N
MW265.40 g/mol
LogP3.03
Rot. Bonds3

About (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one

(2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one (PubChem CID 143362871) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one
PubChem CID143362871
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name(2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one
SMILESCC(=O)C1C[C@@H](C)CN1C(=O)[C@@H](C)C1CCCCC1
InChIInChI=1S/C16H27NO2/c1-11-9-15(13(3)18)17(10-11)16(19)12(2)14-7-5-4-6-8-14/h11-12,14-15H,4-10H2,1-3H3/t11-,12+,15?/m1/s1
InChIKeyQIAQHRRBXKFADN-ZVORSSOTSA-N
XLogP3.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one?
The IUPAC name of (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one (CID 143362871) is (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one.
What is the SMILES notation for (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one?
The canonical SMILES for (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one is CC(=O)C1C[C@@H](C)CN1C(=O)[C@@H](C)C1CCCCC1.
What is the InChIKey of (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one?
The InChIKey is QIAQHRRBXKFADN-ZVORSSOTSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11-9-15(13(3)18)17(10-11)16(19)12(2)14-7-5-4-6-8-14/h11-12,14-15H,4-10H2,1-3H3/t11-,12+,15?/m1/s1.
What are the key properties of (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one?
(2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one has a molecular weight of 265.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-2-acetyl-4-methylpyrrolidin-1-yl]-2-cyclohexylpropan-1-one is sourced from PubChem (CID 143362871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).