tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate

C16H26F5NO2 — CID 123541766

IUPACtert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H26F5NO2/c1-14(2,3)24-13(23)22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h12H,4-11H2,1-3H3
InChIKeySGDVQJRIDNYNFC-UHFFFAOYSA-N
MW359.38 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate

tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate (PubChem CID 123541766) has the molecular formula C16H26F5NO2 and a molecular weight of 359.38 g/mol. Its IUPAC name is tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate
PubChem CID123541766
Molecular FormulaC16H26F5NO2
Molecular Weight359.38 g/mol
Exact Mass359.19
IUPAC Nametert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H26F5NO2/c1-14(2,3)24-13(23)22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h12H,4-11H2,1-3H3
InChIKeySGDVQJRIDNYNFC-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-tert-Butyl 2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 86586409
tert-butyl (2S)-2-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-1-carboxylate
CID 134962312
Tert-butyl 2-(3,3-difluorocyclobutyl)pyrrolidine-1-carboxylate
CID 178338073
Tert-butyl 2-propylpyrrolidine-1-carboxylate
CID 13110389
tert-butyl (2S)-2-butylpyrrolidine-1-carboxylate
CID 102397451
Tert-butyl 3-fluoro-2-methylpyrrolidine-1-carboxylate
CID 25000887
Tert-butyl 4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 25001208
Tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
tert-butyl (2S)-4,4-difluoro-2-propan-2-ylpyrrolidine-1-carboxylate
CID 59458527
tert-butyl (2R,4S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 67445443
tert-butyl (2S)-2-(difluoromethyl)pyrrolidine-1-carboxylate
CID 68074427
Tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 68091646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate (CID 123541766) is tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate?
The InChIKey is SGDVQJRIDNYNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F5NO2/c1-14(2,3)24-13(23)22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6,6,7,7,7-pentafluoroheptyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123541766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).