methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

C18H27N3O4 — CID 50963383

IUPACmethyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)c1ccc(C(C)C)n(C)c1=O
InChIInChI=1S/C18H27N3O4/c1-11(2)14-8-7-13(16(22)20(14)5)17(23)21-10-12(19(3)4)9-15(21)18(24)25-6/h7-8,11-12,15H,9-10H2,1-6H3/t12-,15+/m1/s1
InChIKeyNQTSLEXWLJBZSD-DOMZBBRYSA-N
MW349.43 g/mol
LogP0.83
Rot. Bonds4

About methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 50963383) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID50963383
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namemethyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)c1ccc(C(C)C)n(C)c1=O
InChIInChI=1S/C18H27N3O4/c1-11(2)14-8-7-13(16(22)20(14)5)17(23)21-10-12(19(3)4)9-15(21)18(24)25-6/h7-8,11-12,15H,9-10H2,1-6H3/t12-,15+/m1/s1
InChIKeyNQTSLEXWLJBZSD-DOMZBBRYSA-N
XLogP0.83
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 50963383) is methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](N(C)C)CN1C(=O)c1ccc(C(C)C)n(C)c1=O.
What is the InChIKey of methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NQTSLEXWLJBZSD-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)14-8-7-13(16(22)20(14)5)17(23)21-10-12(19(3)4)9-15(21)18(24)25-6/h7-8,11-12,15H,9-10H2,1-6H3/t12-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(dimethylamino)-1-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 50963383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).