1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate

C12H21NO5 — CID 126673748

IUPAC1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CCC(OC)C1C(=O)OC
InChIInChI=1S/C12H21NO5/c1-4-5-8-18-12(15)13-7-6-9(16-2)10(13)11(14)17-3/h9-10H,4-8H2,1-3H3
InChIKeyWOGXRHOSEFYPBD-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.19
Rot. Bonds5

About 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate

1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate (PubChem CID 126673748) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate
PubChem CID126673748
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CCC(OC)C1C(=O)OC
InChIInChI=1S/C12H21NO5/c1-4-5-8-18-12(15)13-7-6-9(16-2)10(13)11(14)17-3/h9-10H,4-8H2,1-3H3
InChIKeyWOGXRHOSEFYPBD-UHFFFAOYSA-N
XLogP1.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
(2R)-1-butoxycarbonylazetidine-2-carboxylic acid
CID 69461964
4-O-butyl 3-O-methyl morpholine-3,4-dicarboxylate
CID 118540303
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260
1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
CID 67068549
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
butyl 2-formylpyrrolidine-1-carboxylate
CID 54059986
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
butyl aziridine-1-carboxylate
CID 12641
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
butyl 2-(diaminomethylideneamino)piperidine-1-carboxylate
CID 67426103
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate (CID 126673748) is 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate is CCCCOC(=O)N1CCC(OC)C1C(=O)OC.
What is the InChIKey of 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is WOGXRHOSEFYPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-4-5-8-18-12(15)13-7-6-9(16-2)10(13)11(14)17-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate?
1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126673748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).