1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate

C21H37NO4 — CID 20837282

IUPAC1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C21H37NO4/c1-4-5-6-7-8-9-10-11-12-16-25-20(23)19-14-13-15-22(19)21(24)26-17-18(2)3/h4,18-19H,1,5-17H2,2-3H3/t19-/m0/s1
InChIKeyQWRSNYYXCNMPSF-IBGZPJMESA-N
MW367.53 g/mol
LogP5.09
Rot. Bonds13

About 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 20837282) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID20837282
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Name1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCC(C)C
InChIInChI=1S/C21H37NO4/c1-4-5-6-7-8-9-10-11-12-16-25-20(23)19-14-13-15-22(19)21(24)26-17-18(2)3/h4,18-19H,1,5-17H2,2-3H3/t19-/m0/s1
InChIKeyQWRSNYYXCNMPSF-IBGZPJMESA-N
XLogP5.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837169
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
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
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837566
sodium tris[[(2S)-1-(2-methylpropoxycarbonyl)pyrrolidine-2-carbonyl]oxy]boranuide
CID 131719405
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) pyrrolidine-1,2-dicarboxylate
CID 6425755
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
2-O-methyl 1-O-(2-methylpropyl) (2R)-piperidine-1,2-dicarboxylate
CID 115536150
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

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 20837282) is 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate is C=CCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is QWRSNYYXCNMPSF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H37NO4/c1-4-5-6-7-8-9-10-11-12-16-25-20(23)19-14-13-15-22(19)21(24)26-17-18(2)3/h4,18-19H,1,5-17H2,2-3H3/t19-/m0/s1.
What are the key properties of 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 367.53 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 20837282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).