tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene

C19H27F2NO5 — CID 142310462

IUPACtert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
SMILESCCOC(=O)C(O)C1CCCN1C(=O)OC(C)(C)C.Fc1cccc(F)c1
InChIInChI=1S/C13H23NO5.C6H4F2/c1-5-18-11(16)10(15)9-7-6-8-14(9)12(17)19-13(2,3)4;7-5-2-1-3-6(8)4-5/h9-10,15H,5-8H2,1-4H3;1-4H
InChIKeyKQQGBPPTEFSKDU-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene

tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene (PubChem CID 142310462) has the molecular formula C19H27F2NO5 and a molecular weight of 387.42 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
PubChem CID142310462
Molecular FormulaC19H27F2NO5
Molecular Weight387.42 g/mol
Exact Mass387.19
IUPAC Nametert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
SMILESCCOC(=O)C(O)C1CCCN1C(=O)OC(C)(C)C.Fc1cccc(F)c1
InChIInChI=1S/C13H23NO5.C6H4F2/c1-5-18-11(16)10(15)9-7-6-8-14(9)12(17)19-13(2,3)4;7-5-2-1-3-6(8)4-5/h9-10,15H,5-8H2,1-4H3;1-4H
InChIKeyKQQGBPPTEFSKDU-UHFFFAOYSA-N
XLogP3.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene?
The IUPAC name of tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene (CID 142310462) is tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene?
The canonical SMILES for tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene is CCOC(=O)C(O)C1CCCN1C(=O)OC(C)(C)C.Fc1cccc(F)c1.
What is the InChIKey of tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene?
The InChIKey is KQQGBPPTEFSKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5.C6H4F2/c1-5-18-11(16)10(15)9-7-6-8-14(9)12(17)19-13(2,3)4;7-5-2-1-3-6(8)4-5/h9-10,15H,5-8H2,1-4H3;1-4H.
What are the key properties of tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene?
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene has a molecular weight of 387.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene is sourced from PubChem (CID 142310462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).