bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate

C12H13NO4 — CID 91721202

IUPACbis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
SMILESC#CCOC(=O)C1CCCN1C(=O)OCC#C
InChIInChI=1S/C12H13NO4/c1-3-8-16-11(14)10-6-5-7-13(10)12(15)17-9-4-2/h1-2,10H,5-9H2
InChIKeyFSQYFQDNXPYJQH-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.40
Rot. Bonds3

About bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate

bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate (PubChem CID 91721202) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
PubChem CID91721202
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namebis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate
SMILESC#CCOC(=O)C1CCCN1C(=O)OCC#C
InChIInChI=1S/C12H13NO4/c1-3-8-16-11(14)10-6-5-7-13(10)12(15)17-9-4-2/h1-2,10H,5-9H2
InChIKeyFSQYFQDNXPYJQH-UHFFFAOYSA-N
XLogP0.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724311
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316
pentyl 1-(1-prop-2-ynoxycarbonylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxylate
CID 91721216
2-O-(2,3,4,5,6-pentafluorophenyl) 1-O-prop-2-ynyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 102183482
prop-2-ynyl 2-aminopyrrolidine-1-carboxylate
CID 175511332
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
1-O-(2-methoxyethyl) 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91725937
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 71175306

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate?
The IUPAC name of bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate (CID 91721202) is bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate is C#CCOC(=O)C1CCCN1C(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate?
The InChIKey is FSQYFQDNXPYJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-8-16-11(14)10-6-5-7-13(10)12(15)17-9-4-2/h1-2,10H,5-9H2.
What are the key properties of bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate?
bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91721202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).