tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

C22H26F2N2O2 — CID 71272003

IUPACtert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CNCC1c1cc(F)ccc1F
InChIInChI=1S/C22H26F2N2O2/c1-22(2,3)28-21(27)26(14-15-7-5-4-6-8-15)20-13-25-12-18(20)17-11-16(23)9-10-19(17)24/h4-11,18,20,25H,12-14H2,1-3H3
InChIKeyBLYOIFPWENNVGL-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 71272003) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID71272003
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nametert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C1CNCC1c1cc(F)ccc1F
InChIInChI=1S/C22H26F2N2O2/c1-22(2,3)28-21(27)26(14-15-7-5-4-6-8-15)20-13-25-12-18(20)17-11-16(23)9-10-19(17)24/h4-11,18,20,25H,12-14H2,1-3H3
InChIKeyBLYOIFPWENNVGL-UHFFFAOYSA-N
XLogP4.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate (CID 71272003) is tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1CNCC1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is BLYOIFPWENNVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c1-22(2,3)28-21(27)26(14-15-7-5-4-6-8-15)20-13-25-12-18(20)17-11-16(23)9-10-19(17)24/h4-11,18,20,25H,12-14H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 388.46 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71272003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).