propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate

C25H34FN3O3 — CID 134532649

IUPACpropan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCOc1nc(C(C)(C)C)ccc1CNC1CCC(c2ccccc2F)N1C(=O)OC(C)C
InChIInChI=1S/C25H34FN3O3/c1-16(2)32-24(30)29-20(18-9-7-8-10-19(18)26)12-14-22(29)27-15-17-11-13-21(25(3,4)5)28-23(17)31-6/h7-11,13,16,20,22,27H,12,14-15H2,1-6H3
InChIKeyKIVXTZVNKWLUBI-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.32
Rot. Bonds6

About propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate

propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 134532649) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID134532649
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Namepropan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCOc1nc(C(C)(C)C)ccc1CNC1CCC(c2ccccc2F)N1C(=O)OC(C)C
InChIInChI=1S/C25H34FN3O3/c1-16(2)32-24(30)29-20(18-9-7-8-10-19(18)26)12-14-22(29)27-15-17-11-13-21(25(3,4)5)28-23(17)31-6/h7-11,13,16,20,22,27H,12,14-15H2,1-6H3
InChIKeyKIVXTZVNKWLUBI-UHFFFAOYSA-N
XLogP5.32
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate (CID 134532649) is propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate is COc1nc(C(C)(C)C)ccc1CNC1CCC(c2ccccc2F)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is KIVXTZVNKWLUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-16(2)32-24(30)29-20(18-9-7-8-10-19(18)26)12-14-22(29)27-15-17-11-13-21(25(3,4)5)28-23(17)31-6/h7-11,13,16,20,22,27H,12,14-15H2,1-6H3.
What are the key properties of propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate?
propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 443.56 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(6-tert-butyl-2-methoxy-3-pyridinyl)methylamino]-5-(2-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134532649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).