tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate

C21H31F2N3O3 — CID 134459035

IUPACtert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate
SMILESCCN(CC1(C)CN(C(=O)OC(C)(C)C)CC1C)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C21H31F2N3O3/c1-7-25(18(27)24-17-9-15(22)8-16(23)10-17)12-21(6)13-26(11-14(21)2)19(28)29-20(3,4)5/h8-10,14H,7,11-13H2,1-6H3,(H,24,27)
InChIKeyXUISAXBPLVBQKN-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.71
Rot. Bonds4

About tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate

tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 134459035) has the molecular formula C21H31F2N3O3 and a molecular weight of 411.49 g/mol. Its IUPAC name is tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate
PubChem CID134459035
Molecular FormulaC21H31F2N3O3
Molecular Weight411.49 g/mol
Exact Mass411.23
IUPAC Nametert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate
SMILESCCN(CC1(C)CN(C(=O)OC(C)(C)C)CC1C)C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C21H31F2N3O3/c1-7-25(18(27)24-17-9-15(22)8-16(23)10-17)12-21(6)13-26(11-14(21)2)19(28)29-20(3,4)5/h8-10,14H,7,11-13H2,1-6H3,(H,24,27)
InChIKeyXUISAXBPLVBQKN-UHFFFAOYSA-N
XLogP4.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate (CID 134459035) is tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate is CCN(CC1(C)CN(C(=O)OC(C)(C)C)CC1C)C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is XUISAXBPLVBQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O3/c1-7-25(18(27)24-17-9-15(22)8-16(23)10-17)12-21(6)13-26(11-14(21)2)19(28)29-20(3,4)5/h8-10,14H,7,11-13H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate?
tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 411.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3,5-difluorophenyl)carbamoyl-ethylamino]methyl]-3,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134459035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).