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

C15H23NO4 — CID 91724311

IUPAC2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCCCC1C(=O)OCCCCC
InChIInChI=1S/C15H23NO4/c1-3-5-8-12-19-14(17)13-9-6-7-10-16(13)15(18)20-11-4-2/h2,13H,3,5-12H2,1H3
InChIKeyUOCIWEIZTMZREM-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.34
Rot. Bonds6

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

2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate (PubChem CID 91724311) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
PubChem CID91724311
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
SMILESC#CCOC(=O)N1CCCCC1C(=O)OCCCCC
InChIInChI=1S/C15H23NO4/c1-3-5-8-12-19-14(17)13-9-6-7-10-16(13)15(18)20-11-4-2/h2,13H,3,5-12H2,1H3
InChIKeyUOCIWEIZTMZREM-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.34
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

1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
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
bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
CID 91721202
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
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

Frequently Asked Questions

What is the IUPAC name of 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
The IUPAC name of 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate (CID 91724311) is 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate is C#CCOC(=O)N1CCCCC1C(=O)OCCCCC.
What is the InChIKey of 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
The InChIKey is UOCIWEIZTMZREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-5-8-12-19-14(17)13-9-6-7-10-16(13)15(18)20-11-4-2/h2,13H,3,5-12H2,1H3.
What are the key properties of 2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate?
2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate has a molecular weight of 281.35 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-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate is sourced from PubChem (CID 91724311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).