1-tert-butylpyrrolidine-2-carbonyl fluoride

C9H16FNO — CID 87646722

IUPAC1-tert-butylpyrrolidine-2-carbonyl fluoride
SMILESCC(C)(C)N1CCCC1C(=O)F
InChIInChI=1S/C9H16FNO/c1-9(2,3)11-6-4-5-7(11)8(10)12/h7H,4-6H2,1-3H3
InChIKeyOPOSSPHRZJHPCL-UHFFFAOYSA-N
MW173.23 g/mol
LogP1.75
Rot. Bonds1

About 1-tert-butylpyrrolidine-2-carbonyl fluoride

1-tert-butylpyrrolidine-2-carbonyl fluoride (PubChem CID 87646722) has the molecular formula C9H16FNO and a molecular weight of 173.23 g/mol. Its IUPAC name is 1-tert-butylpyrrolidine-2-carbonyl fluoride.

Molecular Properties

Compound Name1-tert-butylpyrrolidine-2-carbonyl fluoride
PubChem CID87646722
Molecular FormulaC9H16FNO
Molecular Weight173.23 g/mol
Exact Mass173.12
IUPAC Name1-tert-butylpyrrolidine-2-carbonyl fluoride
SMILESCC(C)(C)N1CCCC1C(=O)F
InChIInChI=1S/C9H16FNO/c1-9(2,3)11-6-4-5-7(11)8(10)12/h7H,4-6H2,1-3H3
InChIKeyOPOSSPHRZJHPCL-UHFFFAOYSA-N
XLogP1.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.23
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-tert-butyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 58492314
(2R)-1-tert-butyl-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 89401756
1-tert-butyl-N,N-dimethylpiperidine-2-carboxamide
CID 58877794
1-(1-tert-butylpyrrolidine-2-carbonyl)pyrrole-2,5-dione
CID 170653035
(3,3-dimethyl-2-oxobutyl) 1-tert-butylpyrrolidine-2-carboxylate
CID 90273652
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
(1-tert-butylpiperidin-2-yl)-piperazin-1-ylmethanone
CID 118688738
[1-(1-tert-butylpyrrolidine-2-carbonyl)pyrrolidin-2-yl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 176781648
1-acetylpyrrolidine-2-carbonyl fluoride;difluoromethane;ethane
CID 143011981
(2S)-1-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 89393310
[(2S,3R)-1-tert-butyl-2-(difluoromethyl)piperidin-3-yl] carbamate
CID 175838483
1-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl 1-tert-butylpyrrolidine-2-carboxylate
CID 121459567

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpyrrolidine-2-carbonyl fluoride?
The IUPAC name of 1-tert-butylpyrrolidine-2-carbonyl fluoride (CID 87646722) is 1-tert-butylpyrrolidine-2-carbonyl fluoride.
What is the SMILES notation for 1-tert-butylpyrrolidine-2-carbonyl fluoride?
The canonical SMILES for 1-tert-butylpyrrolidine-2-carbonyl fluoride is CC(C)(C)N1CCCC1C(=O)F.
What is the InChIKey of 1-tert-butylpyrrolidine-2-carbonyl fluoride?
The InChIKey is OPOSSPHRZJHPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO/c1-9(2,3)11-6-4-5-7(11)8(10)12/h7H,4-6H2,1-3H3.
What are the key properties of 1-tert-butylpyrrolidine-2-carbonyl fluoride?
1-tert-butylpyrrolidine-2-carbonyl fluoride has a molecular weight of 173.23 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpyrrolidine-2-carbonyl fluoride is sourced from PubChem (CID 87646722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).