tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate

C27H50F2N2O5 — CID 157060263

IUPACtert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CCCCO)C1.CCCCCC1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26FNO2.C13H24FNO3/c1-5-6-7-8-14(15)9-10-16(11-14)12(17)18-13(2,3)4;1-12(2,3)18-11(17)15-8-7-13(14,10-15)6-4-5-9-16/h5-11H2,1-4H3;16H,4-10H2,1-3H3
InChIKeyABGDTGWTBCUDGG-UHFFFAOYSA-N
MW520.70 g/mol
LogP6.41
Rot. Bonds8

About tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate

tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate (PubChem CID 157060263) has the molecular formula C27H50F2N2O5 and a molecular weight of 520.70 g/mol. Its IUPAC name is tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate
PubChem CID157060263
Molecular FormulaC27H50F2N2O5
Molecular Weight520.70 g/mol
Exact Mass520.37
IUPAC Nametert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(CCCCO)C1.CCCCCC1(F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26FNO2.C13H24FNO3/c1-5-6-7-8-14(15)9-10-16(11-14)12(17)18-13(2,3)4;1-12(2,3)18-11(17)15-8-7-13(14,10-15)6-4-5-9-16/h5-11H2,1-4H3;16H,4-10H2,1-3H3
InChIKeyABGDTGWTBCUDGG-UHFFFAOYSA-N
XLogP6.41
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 3-(3-aminopropyl)-3-fluoropiperidine-1-carboxylate
CID 126738763
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379
tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl (3R)-3-amino-3-propylpyrrolidine-1-carboxylate
CID 129371675
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate (CID 157060263) is tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(CCCCO)C1.CCCCCC1(F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate?
The InChIKey is ABGDTGWTBCUDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FNO2.C13H24FNO3/c1-5-6-7-8-14(15)9-10-16(11-14)12(17)18-13(2,3)4;1-12(2,3)18-11(17)15-8-7-13(14,10-15)6-4-5-9-16/h5-11H2,1-4H3;16H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate?
tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate has a molecular weight of 520.70 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-3-(4-hydroxybutyl)pyrrolidine-1-carboxylate;tert-butyl 3-fluoro-3-pentylpyrrolidine-1-carboxylate is sourced from PubChem (CID 157060263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).