tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate

C11H18F2N2O3 — CID 170311964

IUPACtert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C11H18F2N2O3/c1-10(2,3)18-9(17)14-6-8(16)15-5-4-11(12,13)7-15/h4-7H2,1-3H3,(H,14,17)
InChIKeyPZDVUPADFUFTIR-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate (PubChem CID 170311964) has the molecular formula C11H18F2N2O3 and a molecular weight of 264.27 g/mol. Its IUPAC name is tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
PubChem CID170311964
Molecular FormulaC11H18F2N2O3
Molecular Weight264.27 g/mol
Exact Mass264.13
IUPAC Nametert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C11H18F2N2O3/c1-10(2,3)18-9(17)14-6-8(16)15-5-4-11(12,13)7-15/h4-7H2,1-3H3,(H,14,17)
InChIKeyPZDVUPADFUFTIR-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate (CID 170311964) is tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCC(F)(F)C1.
What is the InChIKey of tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
The InChIKey is PZDVUPADFUFTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3/c1-10(2,3)18-9(17)14-6-8(16)15-5-4-11(12,13)7-15/h4-7H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate has a molecular weight of 264.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 170311964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).