methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate

C14H21N3O5 — CID 50964727

IUPACmethyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOCc1c(C(=O)N[C@@H]2C[C@@H](C(=O)OC)N(C)C2)noc1C
InChIInChI=1S/C14H21N3O5/c1-8-10(7-20-3)12(16-22-8)13(18)15-9-5-11(14(19)21-4)17(2)6-9/h9,11H,5-7H2,1-4H3,(H,15,18)/t9-,11+/m1/s1
InChIKeyDOUMSMQZRJMDKB-KOLCDFICSA-N
MW311.34 g/mol
LogP0.10
Rot. Bonds5

About methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50964727) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50964727
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Namemethyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate
SMILESCOCc1c(C(=O)N[C@@H]2C[C@@H](C(=O)OC)N(C)C2)noc1C
InChIInChI=1S/C14H21N3O5/c1-8-10(7-20-3)12(16-22-8)13(18)15-9-5-11(14(19)21-4)17(2)6-9/h9,11H,5-7H2,1-4H3,(H,15,18)/t9-,11+/m1/s1
InChIKeyDOUMSMQZRJMDKB-KOLCDFICSA-N
XLogP0.10
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate (CID 50964727) is methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate is COCc1c(C(=O)N[C@@H]2C[C@@H](C(=O)OC)N(C)C2)noc1C.
What is the InChIKey of methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is DOUMSMQZRJMDKB-KOLCDFICSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-8-10(7-20-3)12(16-22-8)13(18)15-9-5-11(14(19)21-4)17(2)6-9/h9,11H,5-7H2,1-4H3,(H,15,18)/t9-,11+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]amino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50964727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).