acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate

C13H21F2NO4 — CID 143752106

IUPACacetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
SMILESC#C.CC(C)(C)OC(=O)N1CCC(F)(F)C1.COC=O
InChIInChI=1S/C9H15F2NO2.C2H4O2.C2H2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12;1-4-2-3;1-2/h4-6H2,1-3H3;2H,1H3;1-2H
InChIKeyKLANRPKACLSPHD-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.30
Rot. Bonds1

About acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate

acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate (PubChem CID 143752106) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate.

Molecular Properties

Compound Nameacetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
PubChem CID143752106
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Nameacetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
SMILESC#C.CC(C)(C)OC(=O)N1CCC(F)(F)C1.COC=O
InChIInChI=1S/C9H15F2NO2.C2H4O2.C2H2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12;1-4-2-3;1-2/h4-6H2,1-3H3;2H,1H3;1-2H
InChIKeyKLANRPKACLSPHD-UHFFFAOYSA-N
XLogP2.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate?
The IUPAC name of acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate (CID 143752106) is acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate.
What is the SMILES notation for acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate?
The canonical SMILES for acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate is C#C.CC(C)(C)OC(=O)N1CCC(F)(F)C1.COC=O.
What is the InChIKey of acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate?
The InChIKey is KLANRPKACLSPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2.C2H4O2.C2H2/c1-8(2,3)14-7(13)12-5-4-9(10,11)6-12;1-4-2-3;1-2/h4-6H2,1-3H3;2H,1H3;1-2H.
What are the key properties of acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate?
acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate has a molecular weight of 293.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate is sourced from PubChem (CID 143752106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).