methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate

C16H28FNO3 — CID 158712544

IUPACmethyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate
SMILESCOC(=O)CC(C(=O)N1CC(F)CC1C(C)(C)C)C(C)C
InChIInChI=1S/C16H28FNO3/c1-10(2)12(8-14(19)21-6)15(20)18-9-11(17)7-13(18)16(3,4)5/h10-13H,7-9H2,1-6H3
InChIKeyIIXGYAUXCRKJQS-UHFFFAOYSA-N
MW301.40 g/mol
LogP2.81
Rot. Bonds4

About methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate

methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate (PubChem CID 158712544) has the molecular formula C16H28FNO3 and a molecular weight of 301.40 g/mol. Its IUPAC name is methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate
PubChem CID158712544
Molecular FormulaC16H28FNO3
Molecular Weight301.40 g/mol
Exact Mass301.21
IUPAC Namemethyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate
SMILESCOC(=O)CC(C(=O)N1CC(F)CC1C(C)(C)C)C(C)C
InChIInChI=1S/C16H28FNO3/c1-10(2)12(8-14(19)21-6)15(20)18-9-11(17)7-13(18)16(3,4)5/h10-13H,7-9H2,1-6H3
InChIKeyIIXGYAUXCRKJQS-UHFFFAOYSA-N
XLogP2.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate?
The IUPAC name of methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate (CID 158712544) is methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate.
What is the SMILES notation for methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate?
The canonical SMILES for methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate is COC(=O)CC(C(=O)N1CC(F)CC1C(C)(C)C)C(C)C.
What is the InChIKey of methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate?
The InChIKey is IIXGYAUXCRKJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FNO3/c1-10(2)12(8-14(19)21-6)15(20)18-9-11(17)7-13(18)16(3,4)5/h10-13H,7-9H2,1-6H3.
What are the key properties of methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate?
methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate has a molecular weight of 301.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-tert-butyl-4-fluoropyrrolidine-1-carbonyl)-4-methylpentanoate is sourced from PubChem (CID 158712544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).