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

C13H25NO2 — CID 170366429

IUPAC4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1[C@@H](C)CCN1C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)14-7-5-11(3)13(14)9-16-8-6-12(4)15/h10-11,13H,5-9H2,1-4H3/t11-,13+/m0/s1
InChIKeyVMUQYLHWOSSKDZ-WCQYABFASA-N
MW227.35 g/mol
LogP2.10
Rot. Bonds6

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

4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (PubChem CID 170366429) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
PubChem CID170366429
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)CCOC[C@@H]1[C@@H](C)CCN1C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)14-7-5-11(3)13(14)9-16-8-6-12(4)15/h10-11,13H,5-9H2,1-4H3/t11-,13+/m0/s1
InChIKeyVMUQYLHWOSSKDZ-WCQYABFASA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.10
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,3S)-1,3-dimethylpyrrolidin-2-yl]methoxy]propanoic acid
CID 170367841
4-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]butan-2-one
CID 170366431
(2R,3S)-2-ethyl-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 82406095
4-[[(2S,4S)-4-phenyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 170366454
4-methyl-1-[(1-propan-2-ylpiperidin-2-yl)methoxy]pentan-3-one
CID 167242279
6-[(2-methylcyclopropyl)methoxy]hexan-2-one
CID 135222353
6-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]hexanoic acid
CID 174164475
(1-propan-2-ylazetidin-2-yl)methyl carbamate
CID 175128148
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
5-bromo-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]pentan-1-one
CID 107910725
2-(2-ethyl-1-propan-2-ylpyrrolidin-3-yl)acetic acid
CID 83847942
2-methyl-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 79372586

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The IUPAC name of 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (CID 170366429) is 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.
What is the SMILES notation for 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The canonical SMILES for 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is CC(=O)CCOC[C@@H]1[C@@H](C)CCN1C(C)C.
What is the InChIKey of 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The InChIKey is VMUQYLHWOSSKDZ-WCQYABFASA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)14-7-5-11(3)13(14)9-16-8-6-12(4)15/h10-11,13H,5-9H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-methyl-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).