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

C18H27NO2 — CID 170366454

IUPAC4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@@H](c2ccccc2)CN1C(C)C
InChIInChI=1S/C18H27NO2/c1-14(2)19-12-17(16-7-5-4-6-8-16)11-18(19)13-21-10-9-15(3)20/h4-8,14,17-18H,9-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyVFOFAHTYMJDQLV-MSOLQXFVSA-N
MW289.42 g/mol
LogP3.25
Rot. Bonds7

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

4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (PubChem CID 170366454) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
PubChem CID170366454
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1C[C@@H](c2ccccc2)CN1C(C)C
InChIInChI=1S/C18H27NO2/c1-14(2)19-12-17(16-7-5-4-6-8-16)11-18(19)13-21-10-9-15(3)20/h4-8,14,17-18H,9-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyVFOFAHTYMJDQLV-MSOLQXFVSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The IUPAC name of 4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (CID 170366454) is 4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.
What is the SMILES notation for 4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The canonical SMILES for 4-[[(2S,4S)-4-phenyl-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-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The InChIKey is VFOFAHTYMJDQLV-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(2)19-12-17(16-7-5-4-6-8-16)11-18(19)13-21-10-9-15(3)20/h4-8,14,17-18H,9-13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.25, 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-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).