tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate

C20H29FN2O2 — CID 142816150

IUPACtert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate
SMILESC=C1CCC(C)N1CCC(NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C20H29FN2O2/c1-14-9-10-15(2)23(14)12-11-18(16-7-6-8-17(21)13-16)22-19(24)25-20(3,4)5/h6-8,13,15,18H,1,9-12H2,2-5H3,(H,22,24)
InChIKeyNLJHUFQQVAGRGF-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate

tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate (PubChem CID 142816150) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate
PubChem CID142816150
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate
SMILESC=C1CCC(C)N1CCC(NC(=O)OC(C)(C)C)c1cccc(F)c1
InChIInChI=1S/C20H29FN2O2/c1-14-9-10-15(2)23(14)12-11-18(16-7-6-8-17(21)13-16)22-19(24)25-20(3,4)5/h6-8,13,15,18H,1,9-12H2,2-5H3,(H,22,24)
InChIKeyNLJHUFQQVAGRGF-UHFFFAOYSA-N
XLogP4.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate (CID 142816150) is tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate is C=C1CCC(C)N1CCC(NC(=O)OC(C)(C)C)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate?
The InChIKey is NLJHUFQQVAGRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-14-9-10-15(2)23(14)12-11-18(16-7-6-8-17(21)13-16)22-19(24)25-20(3,4)5/h6-8,13,15,18H,1,9-12H2,2-5H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate?
tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate has a molecular weight of 348.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-fluorophenyl)-3-(2-methyl-5-methylidenepyrrolidin-1-yl)propyl]carbamate is sourced from PubChem (CID 142816150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).