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

C13H25NO2 — CID 170366481

IUPAC3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)C(C)COC[C@@H]1CCCN1C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)14-7-5-6-13(14)9-16-8-11(3)12(4)15/h10-11,13H,5-9H2,1-4H3/t11?,13-/m0/s1
InChIKeyIDVSFTVVJVVQSJ-YUZLPWPTSA-N
MW227.35 g/mol
LogP2.10
Rot. Bonds6

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

3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (PubChem CID 170366481) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
PubChem CID170366481
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
SMILESCC(=O)C(C)COC[C@@H]1CCCN1C(C)C
InChIInChI=1S/C13H25NO2/c1-10(2)14-7-5-6-13(14)9-16-8-11(3)12(4)15/h10-11,13H,5-9H2,1-4H3/t11?,13-/m0/s1
InChIKeyIDVSFTVVJVVQSJ-YUZLPWPTSA-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

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Related Compounds

[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl acetate
CID 164547816
1-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one
CID 174163970
6-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]hexanoic acid
CID 174164475
1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propan-2-one
CID 164547301
4-methyl-1-[(1-propan-2-ylpiperidin-2-yl)methoxy]pentan-3-one
CID 167242279
2-(2-methylpropoxymethyl)-1-propan-2-ylazetidine
CID 155088178
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
methyl 3-[(2S)-1-propan-2-ylpyrrolidin-2-yl]propanoate
CID 162750775
(E)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]pent-3-en-2-one
CID 170366422
(1-propan-2-ylpyrrolidin-2-yl)methanamine
CID 2762717
(1-propan-2-ylazetidin-2-yl)methyl carbamate
CID 175128148
methyl 2-[(1-propan-2-ylpyrrolidin-2-yl)methyl]prop-2-enoate
CID 117266941

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The IUPAC name of 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one (CID 170366481) is 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one.
What is the SMILES notation for 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The canonical SMILES for 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is CC(=O)C(C)COC[C@@H]1CCCN1C(C)C.
What is the InChIKey of 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
The InChIKey is IDVSFTVVJVVQSJ-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)14-7-5-6-13(14)9-16-8-11(3)12(4)15/h10-11,13H,5-9H2,1-4H3/t11?,13-/m0/s1.
What are the key properties of 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one?
3-methyl-4-[[(2S)-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 3-methyl-4-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]butan-2-one is sourced from PubChem (CID 170366481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).