tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid

C11H21F2NO4 — CID 177206758

IUPACtert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
SMILESCC(C)(C)OC(=O)N1CCCC1.FCF.O=CO
InChIInChI=1S/C9H17NO2.CH2F2.CH2O2/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*2-1-3/h4-7H2,1-3H3;1H2;1H,(H,2,3)
InChIKeyFKQSBABOTOHHPM-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.60
Rot. Bonds

About tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid

tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid (PubChem CID 177206758) has the molecular formula C11H21F2NO4 and a molecular weight of 269.29 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
PubChem CID177206758
Molecular FormulaC11H21F2NO4
Molecular Weight269.29 g/mol
Exact Mass269.14
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid
SMILESCC(C)(C)OC(=O)N1CCCC1.FCF.O=CO
InChIInChI=1S/C9H17NO2.CH2F2.CH2O2/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*2-1-3/h4-7H2,1-3H3;1H2;1H,(H,2,3)
InChIKeyFKQSBABOTOHHPM-UHFFFAOYSA-N
XLogP2.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
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CID 134583959
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-ethylpiperazine-1-carboxylate;formic acid
CID 170976729
tert-butyl pyrrolidine-1-carboxylate;2H-triazole
CID 162177653
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CID 153347184
4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
CID 142002254
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid (CID 177206758) is tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid is CC(C)(C)OC(=O)N1CCCC1.FCF.O=CO.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid?
The InChIKey is FKQSBABOTOHHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.CH2F2.CH2O2/c1-9(2,3)12-8(11)10-6-4-5-7-10;2*2-1-3/h4-7H2,1-3H3;1H2;1H,(H,2,3).
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid?
tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid has a molecular weight of 269.29 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;difluoromethane;formic acid is sourced from PubChem (CID 177206758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).