tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane

C16H30F2N2O3 — CID 170709292

IUPACtert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)CNC(=O)C1CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C14H24F2N2O3.C2H6/c1-9(2)6-17-11(19)10-7-18(8-14(10,15)16)12(20)21-13(3,4)5;1-2/h9-10H,6-8H2,1-5H3,(H,17,19);1-2H3
InChIKeyRVUGRQBVKIFNJA-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane

tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane (PubChem CID 170709292) has the molecular formula C16H30F2N2O3 and a molecular weight of 336.42 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane
PubChem CID170709292
Molecular FormulaC16H30F2N2O3
Molecular Weight336.42 g/mol
Exact Mass336.22
IUPAC Nametert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)CNC(=O)C1CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C14H24F2N2O3.C2H6/c1-9(2)6-17-11(19)10-7-18(8-14(10,15)16)12(20)21-13(3,4)5;1-2/h9-10H,6-8H2,1-5H3,(H,17,19);1-2H3
InChIKeyRVUGRQBVKIFNJA-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane (CID 170709292) is tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane is CC.CC(C)CNC(=O)C1CN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane?
The InChIKey is RVUGRQBVKIFNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O3.C2H6/c1-9(2)6-17-11(19)10-7-18(8-14(10,15)16)12(20)21-13(3,4)5;1-2/h9-10H,6-8H2,1-5H3,(H,17,19);1-2H3.
What are the key properties of tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane?
tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane has a molecular weight of 336.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(2-methylpropylcarbamoyl)pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 170709292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).