[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium

C12H24N3O2+ — CID 59064269

IUPAC[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium
SMILESC=[N+](C)CNC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1
InChIInChI=1S/C12H23N3O2/c1-9(12(16)14-8-15(2)3)11(17-4)10-6-5-7-13-10/h9-11,13H,2,5-8H2,1,3-4H3/p+1/t9-,10+,11-/m1/s1
InChIKeyXQWNRCNUKLIMJX-OUAUKWLOSA-O
MW242.34 g/mol
LogP-0.19
Rot. Bonds6

About [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium

[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium (PubChem CID 59064269) has the molecular formula C12H24N3O2+ and a molecular weight of 242.34 g/mol. Its IUPAC name is [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium.

Molecular Properties

Compound Name[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium
PubChem CID59064269
Molecular FormulaC12H24N3O2+
Molecular Weight242.34 g/mol
Exact Mass242.19
IUPAC Name[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium
SMILESC=[N+](C)CNC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1
InChIInChI=1S/C12H23N3O2/c1-9(12(16)14-8-15(2)3)11(17-4)10-6-5-7-13-10/h9-11,13H,2,5-8H2,1,3-4H3/p+1/t9-,10+,11-/m1/s1
InChIKeyXQWNRCNUKLIMJX-OUAUKWLOSA-O
XLogP-0.19
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium with MolForge

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Related Compounds

N-ethyl-3-(1-fluoropyrrolidin-2-yl)-3-methoxy-2-methylpropanamide
CID 168957805
(2R,3R)-N-[(dimethylamino)methyl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 59064270
tert-butyl (2S)-2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 59064271
3-methoxy-N,2-dimethyl-3-[(2S)-pyrrolidin-1-ium-2-yl]propanamide
CID 59974252
3-methoxy-N,2-dimethyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
CID 59974255
(2R,3R)-3-methoxy-N,2-dimethyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 90069427
(2S,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 117861288
3-methoxy-2-methyl-N-propan-2-yl-3-pyrrolidin-2-ylpropanamide
CID 123738468
3-Methoxy-2-methyl-3-pyrrolidin-2-ylpropanamide
CID 123820017
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
CID 134516134
3-[1-[4-[Formylcarbamoyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxypropanamide
CID 138552746
(3R,5S)-3-methoxy-5-methyl-4-(methylamino)-1-pyrrolidin-1-ylheptan-1-one
CID 139470031

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium?
The IUPAC name of [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium (CID 59064269) is [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium.
What is the SMILES notation for [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium?
The canonical SMILES for [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium is C=[N+](C)CNC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1.
What is the InChIKey of [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium?
The InChIKey is XQWNRCNUKLIMJX-OUAUKWLOSA-O. The full InChI is InChI=1S/C12H23N3O2/c1-9(12(16)14-8-15(2)3)11(17-4)10-6-5-7-13-10/h9-11,13H,2,5-8H2,1,3-4H3/p+1/t9-,10+,11-/m1/s1.
What are the key properties of [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium?
[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium has a molecular weight of 242.34 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]methyl-methyl-methylideneazanium is sourced from PubChem (CID 59064269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).