tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate

C15H25NO3 — CID 83207573

IUPACtert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
SMILESC#CCCOC1(CC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO3/c1-6-8-11-18-15(7-2)9-10-16(12-15)13(17)19-14(3,4)5/h1H,7-12H2,2-5H3
InChIKeyFCAUYXFMZCFGEU-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate

tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate (PubChem CID 83207573) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
PubChem CID83207573
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
SMILESC#CCCOC1(CC)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25NO3/c1-6-8-11-18-15(7-2)9-10-16(12-15)13(17)19-14(3,4)5/h1H,7-12H2,2-5H3
InChIKeyFCAUYXFMZCFGEU-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740
tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
CID 103916089
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
CID 106439139
tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
CID 106938793
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate (CID 83207573) is tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate is C#CCCOC1(CC)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate?
The InChIKey is FCAUYXFMZCFGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-6-8-11-18-15(7-2)9-10-16(12-15)13(17)19-14(3,4)5/h1H,7-12H2,2-5H3.
What are the key properties of tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate?
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 83207573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).