methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate

C9H15NO4 — CID 21139276

IUPACmethyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(OC)CC1C(C)=O
InChIInChI=1S/C9H15NO4/c1-6(11)8-4-7(13-2)5-10(8)9(12)14-3/h7-8H,4-5H2,1-3H3
InChIKeyAVKLVIUEHYNDNR-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.43
Rot. Bonds2

About methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate

methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate (PubChem CID 21139276) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate
PubChem CID21139276
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(OC)CC1C(C)=O
InChIInChI=1S/C9H15NO4/c1-6(11)8-4-7(13-2)5-10(8)9(12)14-3/h7-8H,4-5H2,1-3H3
InChIKeyAVKLVIUEHYNDNR-UHFFFAOYSA-N
XLogP0.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate (CID 21139276) is methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate is COC(=O)N1CC(OC)CC1C(C)=O.
What is the InChIKey of methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is AVKLVIUEHYNDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)8-4-7(13-2)5-10(8)9(12)14-3/h7-8H,4-5H2,1-3H3.
What are the key properties of methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate?
methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 21139276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).