tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate

C16H28F2N2O3 — CID 163978782

IUPACtert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate
SMILESCCCN(C[C@H]1CN(CC(F)F)C(=O)C1C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28F2N2O3/c1-6-7-19(15(22)23-16(3,4)5)8-12-9-20(10-13(17)18)14(21)11(12)2/h11-13H,6-10H2,1-5H3/t11?,12-/m0/s1
InChIKeySWNKJNUOVYUWSV-KIYNQFGBSA-N
MW334.41 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate

tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate (PubChem CID 163978782) has the molecular formula C16H28F2N2O3 and a molecular weight of 334.41 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate
PubChem CID163978782
Molecular FormulaC16H28F2N2O3
Molecular Weight334.41 g/mol
Exact Mass334.21
IUPAC Nametert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate
SMILESCCCN(C[C@H]1CN(CC(F)F)C(=O)C1C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28F2N2O3/c1-6-7-19(15(22)23-16(3,4)5)8-12-9-20(10-13(17)18)14(21)11(12)2/h11-13H,6-10H2,1-5H3/t11?,12-/m0/s1
InChIKeySWNKJNUOVYUWSV-KIYNQFGBSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate (CID 163978782) is tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate is CCCN(C[C@H]1CN(CC(F)F)C(=O)C1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate?
The InChIKey is SWNKJNUOVYUWSV-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H28F2N2O3/c1-6-7-19(15(22)23-16(3,4)5)8-12-9-20(10-13(17)18)14(21)11(12)2/h11-13H,6-10H2,1-5H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate?
tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate has a molecular weight of 334.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-(2,2-difluoroethyl)-4-methyl-5-oxopyrrolidin-3-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 163978782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).