(3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide

C25H31FN2O3 — CID 92552252

IUPAC(3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide
SMILESCOCC(=O)N1CC[C@@](Cc2cccc(-c3ccc(F)cc3)c2)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C25H31FN2O3/c1-24(2,3)27-23(30)25(12-13-28(17-25)22(29)16-31-4)15-18-6-5-7-20(14-18)19-8-10-21(26)11-9-19/h5-11,14H,12-13,15-17H2,1-4H3,(H,27,30)/t25-/m0/s1
InChIKeyIHALWOWPCKMKPQ-VWLOTQADSA-N
MW426.53 g/mol
LogP3.82
Rot. Bonds6

About (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide

(3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide (PubChem CID 92552252) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide
PubChem CID92552252
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name(3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide
SMILESCOCC(=O)N1CC[C@@](Cc2cccc(-c3ccc(F)cc3)c2)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C25H31FN2O3/c1-24(2,3)27-23(30)25(12-13-28(17-25)22(29)16-31-4)15-18-6-5-7-20(14-18)19-8-10-21(26)11-9-19/h5-11,14H,12-13,15-17H2,1-4H3,(H,27,30)/t25-/m0/s1
InChIKeyIHALWOWPCKMKPQ-VWLOTQADSA-N
XLogP3.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide (CID 92552252) is (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide is COCC(=O)N1CC[C@@](Cc2cccc(-c3ccc(F)cc3)c2)(C(=O)NC(C)(C)C)C1.
What is the InChIKey of (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide?
The InChIKey is IHALWOWPCKMKPQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-24(2,3)27-23(30)25(12-13-28(17-25)22(29)16-31-4)15-18-6-5-7-20(14-18)19-8-10-21(26)11-9-19/h5-11,14H,12-13,15-17H2,1-4H3,(H,27,30)/t25-/m0/s1.
What are the key properties of (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide?
(3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-3-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92552252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).