[(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

C16H19N3O4 — CID 99582833

IUPAC[(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OC[C@H]3CNC(=O)C3)c2C)no1
InChIInChI=1S/C16H19N3O4/c1-9-4-13(11(3)19(9)14-5-10(2)23-18-14)16(21)22-8-12-6-15(20)17-7-12/h4-5,12H,6-8H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeySQIWGHIGHQSQKQ-GFCCVEGCSA-N
MW317.35 g/mol
LogP1.68
Rot. Bonds4

About [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate

[(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (PubChem CID 99582833) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
PubChem CID99582833
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate
SMILESCc1cc(-n2c(C)cc(C(=O)OC[C@H]3CNC(=O)C3)c2C)no1
InChIInChI=1S/C16H19N3O4/c1-9-4-13(11(3)19(9)14-5-10(2)23-18-14)16(21)22-8-12-6-15(20)17-7-12/h4-5,12H,6-8H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeySQIWGHIGHQSQKQ-GFCCVEGCSA-N
XLogP1.68
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The IUPAC name of [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate (CID 99582833) is [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate.
What is the SMILES notation for [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The canonical SMILES for [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is Cc1cc(-n2c(C)cc(C(=O)OC[C@H]3CNC(=O)C3)c2C)no1.
What is the InChIKey of [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
The InChIKey is SQIWGHIGHQSQKQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9-4-13(11(3)19(9)14-5-10(2)23-18-14)16(21)22-8-12-6-15(20)17-7-12/h4-5,12H,6-8H2,1-3H3,(H,17,20)/t12-/m1/s1.
What are the key properties of [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate?
[(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-oxopyrrolidin-3-yl]methyl 2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxylate is sourced from PubChem (CID 99582833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).