benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate

C18H21F2NO4 — CID 21261026

IUPACbenzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C1(C2CN(C(=O)OCc3ccccc3)CC2(F)F)CC1
InChIInChI=1S/C18H21F2NO4/c1-2-24-15(22)17(8-9-17)14-10-21(12-18(14,19)20)16(23)25-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyLULSMBFZTUSVIM-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.23
Rot. Bonds5

About benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate

benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate (PubChem CID 21261026) has the molecular formula C18H21F2NO4 and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
PubChem CID21261026
Molecular FormulaC18H21F2NO4
Molecular Weight353.37 g/mol
Exact Mass353.14
IUPAC Namebenzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)C1(C2CN(C(=O)OCc3ccccc3)CC2(F)F)CC1
InChIInChI=1S/C18H21F2NO4/c1-2-24-15(22)17(8-9-17)14-10-21(12-18(14,19)20)16(23)25-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
InChIKeyLULSMBFZTUSVIM-UHFFFAOYSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate (CID 21261026) is benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate is CCOC(=O)C1(C2CN(C(=O)OCc3ccccc3)CC2(F)F)CC1.
What is the InChIKey of benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
The InChIKey is LULSMBFZTUSVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO4/c1-2-24-15(22)17(8-9-17)14-10-21(12-18(14,19)20)16(23)25-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3.
What are the key properties of benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate?
benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1-ethoxycarbonylcyclopropyl)-3,3-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 21261026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).