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

C20H35NO4 — CID 20837169

IUPAC1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCCC
InChIInChI=1S/C20H35NO4/c1-3-5-6-7-8-9-10-11-12-17-24-19(22)18-14-13-15-21(18)20(23)25-16-4-2/h3,18H,1,4-17H2,2H3/t18-/m0/s1
InChIKeyBSZPCTQKYYHZCR-SFHVURJKSA-N
MW353.50 g/mol
LogP4.85
Rot. Bonds13

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

1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 20837169) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID20837169
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCCC
InChIInChI=1S/C20H35NO4/c1-3-5-6-7-8-9-10-11-12-17-24-19(22)18-14-13-15-21(18)20(23)25-16-4-2/h3,18H,1,4-17H2,2H3/t18-/m0/s1
InChIKeyBSZPCTQKYYHZCR-SFHVURJKSA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 20837169) is 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate is C=CCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)OCCC.
What is the InChIKey of 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is BSZPCTQKYYHZCR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H35NO4/c1-3-5-6-7-8-9-10-11-12-17-24-19(22)18-14-13-15-21(18)20(23)25-16-4-2/h3,18H,1,4-17H2,2H3/t18-/m0/s1.
What are the key properties of 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 353.50 g/mol, XLogP of 4.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 20837169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).