methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate

C9H15NO4 — CID 22819399

IUPACmethyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(C)=O
InChIInChI=1S/C9H15NO4/c1-6(11)10-5-7(13-2)4-8(10)9(12)14-3/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyXLVJEGZJJVIENY-SFYZADRCSA-N
MW201.22 g/mol
LogP-0.20
Rot. Bonds2

About methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate (PubChem CID 22819399) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate
PubChem CID22819399
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(C)=O
InChIInChI=1S/C9H15NO4/c1-6(11)10-5-7(13-2)4-8(10)9(12)14-3/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1
InChIKeyXLVJEGZJJVIENY-SFYZADRCSA-N
XLogP-0.20
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 ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate (CID 22819399) is methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC)CN1C(C)=O.
What is the InChIKey of methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate?
The InChIKey is XLVJEGZJJVIENY-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)10-5-7(13-2)4-8(10)9(12)14-3/h7-8H,4-5H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 201.22 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-acetyl-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 22819399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).