1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate

C21H35NO4 — CID 91724316

IUPAC1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCCCC1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-14-18-25-20(23)19-15-12-13-16-22(19)21(24)26-17-4-2/h2,19H,3,5-18H2,1H3
InChIKeyPXVDDGPWIOURMC-UHFFFAOYSA-N
MW365.51 g/mol
LogP4.68
Rot. Bonds12

About 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate

1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate (PubChem CID 91724316) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
PubChem CID91724316
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCCCC1C(=O)OCCCCCCCCCCC
InChIInChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-14-18-25-20(23)19-15-12-13-16-22(19)21(24)26-17-4-2/h2,19H,3,5-18H2,1H3
InChIKeyPXVDDGPWIOURMC-UHFFFAOYSA-N
XLogP4.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724311
pentyl 1-(1-prop-2-ynoxycarbonylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxylate
CID 91721216
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
CID 91721202
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266

Frequently Asked Questions

What is the IUPAC name of 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate (CID 91724316) is 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate is C#CCOC(=O)N1CCCCC1C(=O)OCCCCCCCCCCC.
What is the InChIKey of 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate?
The InChIKey is PXVDDGPWIOURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-5-6-7-8-9-10-11-14-18-25-20(23)19-15-12-13-16-22(19)21(24)26-17-4-2/h2,19H,3,5-18H2,1H3.
What are the key properties of 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate?
1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate has a molecular weight of 365.51 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate is sourced from PubChem (CID 91724316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).