(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one

C12H24N2O2 — CID 64596670

IUPAC(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCOCC1CCN(C(=O)[C@@H](N)CC(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-9(2)6-11(13)12(15)14-5-4-10(7-14)8-16-3/h9-11H,4-8,13H2,1-3H3/t10?,11-/m0/s1
InChIKeyGKEFIDTZTQUDND-DTIOYNMSSA-N
MW228.34 g/mol
LogP0.85
Rot. Bonds5

About (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one

(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 64596670) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID64596670
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCOCC1CCN(C(=O)[C@@H](N)CC(C)C)C1
InChIInChI=1S/C12H24N2O2/c1-9(2)6-11(13)12(15)14-5-4-10(7-14)8-16-3/h9-11H,4-8,13H2,1-3H3/t10?,11-/m0/s1
InChIKeyGKEFIDTZTQUDND-DTIOYNMSSA-N
XLogP0.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(3-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103812979
(2R)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]pentan-1-one
CID 103796402
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]pentan-1-one
CID 103796555
(2S)-2-amino-1-[(2S)-2-(methoxymethyl)morpholin-4-yl]-4-methylpentan-1-one
CID 124721809
1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
CID 103931165
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
CID 64596894
(2S)-2-amino-1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 122080878
(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155100
(2S)-2-amino-4-methyl-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pentan-1-one
CID 119895957
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one (CID 64596670) is (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one is COCC1CCN(C(=O)[C@@H](N)CC(C)C)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is GKEFIDTZTQUDND-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(2)6-11(13)12(15)14-5-4-10(7-14)8-16-3/h9-11H,4-8,13H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 228.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 64596670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).