4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one

C18H33NO2 — CID 170366450

IUPAC4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@@H](C2CCCCC2)CN1C(C)C
InChIInChI=1S/C18H33NO2/c1-14(2)19-12-17(16-7-5-4-6-8-16)11-18(19)13-21-10-9-15(3)20/h14,16-18H,4-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyYDENCDGPMPBUTK-MSOLQXFVSA-N
MW295.47 g/mol
LogP3.66
Rot. Bonds7

About 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one

4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (PubChem CID 170366450) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
PubChem CID170366450
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@@H](C2CCCCC2)CN1C(C)C
InChIInChI=1S/C18H33NO2/c1-14(2)19-12-17(16-7-5-4-6-8-16)11-18(19)13-21-10-9-15(3)20/h14,16-18H,4-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyYDENCDGPMPBUTK-MSOLQXFVSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750926
1-[2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]cyclohexyl]ethanone
CID 170366511
3-[[(2S)-4-cyclohexyl-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 170367867

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The IUPAC name of 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (CID 170366450) is 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.
What is the SMILES notation for 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The canonical SMILES for 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is CC(=O)CCOC[C@@H]1C[C@@H](C2CCCCC2)CN1C(C)C.
What is the InChIKey of 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The InChIKey is YDENCDGPMPBUTK-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H33NO2/c1-14(2)19-12-17(16-7-5-4-6-8-16)11-18(19)13-21-10-9-15(3)20/h14,16-18H,4-13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one has a molecular weight of 295.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-cyclohexyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).