2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

C13H23NO4 — CID 20836886

IUPAC2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-10-18-12(15)11-8-7-9-14(11)13(16)17-2/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyRXVHUUMTUDPQKY-NSHDSACASA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds6

About 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 20836886) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID20836886
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-10-18-12(15)11-8-7-9-14(11)13(16)17-2/h11H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyRXVHUUMTUDPQKY-NSHDSACASA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 91695515

Frequently Asked Questions

What is the IUPAC name of 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 20836886) is 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is CCCCCCOC(=O)[C@@H]1CCCN1C(=O)OC.
What is the InChIKey of 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is RXVHUUMTUDPQKY-NSHDSACASA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-4-5-6-10-18-12(15)11-8-7-9-14(11)13(16)17-2/h11H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 20836886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).