3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione

C12H22N2O3 — CID 145466754

IUPAC3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione
SMILESCCCC(N)C(=O)C(=O)N1CCC[C@H]1COC
InChIInChI=1S/C12H22N2O3/c1-3-5-10(13)11(15)12(16)14-7-4-6-9(14)8-17-2/h9-10H,3-8,13H2,1-2H3/t9-,10?/m0/s1
InChIKeyLJDOPTJFOQMJEF-RGURZIINSA-N
MW242.32 g/mol
LogP0.32
Rot. Bonds6

About 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione

3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione (PubChem CID 145466754) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione.

Molecular Properties

Compound Name3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione
PubChem CID145466754
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione
SMILESCCCC(N)C(=O)C(=O)N1CCC[C@H]1COC
InChIInChI=1S/C12H22N2O3/c1-3-5-10(13)11(15)12(16)14-7-4-6-9(14)8-17-2/h9-10H,3-8,13H2,1-2H3/t9-,10?/m0/s1
InChIKeyLJDOPTJFOQMJEF-RGURZIINSA-N
XLogP0.32
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 129499508
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]pentan-1-one
CID 103796555
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
2-(methoxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 110874580
ethane;propan-2-yl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 143059682
(2R)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]pentan-1-one
CID 103796402
2-amino-1-(2-ethylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 62472697
cyclohexyl-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110869949
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
The IUPAC name of 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione (CID 145466754) is 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione.
What is the SMILES notation for 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
The canonical SMILES for 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione is CCCC(N)C(=O)C(=O)N1CCC[C@H]1COC.
What is the InChIKey of 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
The InChIKey is LJDOPTJFOQMJEF-RGURZIINSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-5-10(13)11(15)12(16)14-7-4-6-9(14)8-17-2/h9-10H,3-8,13H2,1-2H3/t9-,10?/m0/s1.
What are the key properties of 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione?
3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione has a molecular weight of 242.32 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexane-1,2-dione is sourced from PubChem (CID 145466754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).