tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C23H25F2N3O4 — CID 166496924

IUPACtert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OCc2nc(C3C[C@H](CO)N(C(=O)OC(C)(C)C)C3)ccc2F)c(F)c1
InChIInChI=1S/C23H25F2N3O4/c1-23(2,3)32-22(30)28-11-14(9-16(28)12-29)19-7-6-17(24)20(27-19)13-31-21-8-5-15(26-4)10-18(21)25/h5-8,10,14,16,29H,9,11-13H2,1-3H3/t14?,16-/m1/s1
InChIKeyABXSMSBJABQVLY-BZSJEYESSA-N
MW445.47 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 166496924) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID166496924
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Nametert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILES[C-]#[N+]c1ccc(OCc2nc(C3C[C@H](CO)N(C(=O)OC(C)(C)C)C3)ccc2F)c(F)c1
InChIInChI=1S/C23H25F2N3O4/c1-23(2,3)32-22(30)28-11-14(9-16(28)12-29)19-7-6-17(24)20(27-19)13-31-21-8-5-15(26-4)10-18(21)25/h5-8,10,14,16,29H,9,11-13H2,1-3H3/t14?,16-/m1/s1
InChIKeyABXSMSBJABQVLY-BZSJEYESSA-N
XLogP4.57
TPSA76.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluoro-phenyl]-5-[(6-methyl-2-pyridyl)oxymethyl]oxazolidin-2-one
CID 497372
US11261186, Example 563
CID 121447448
US11141410, Example 60
CID 129273455
US11261186, Example 595
CID 121447575
Tert-butyl 2-[[4-[acetyl(methyl)amino]phenoxy]methyl]-6-fluoroindole-1-carboxylate
CID 11517180
5-(6-Fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 17862277
5-(4-Fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 22261399
1,1-Dimethylethyl(4rs,5rs)-5-(6-fluoropyridin-2-yl)-2-oxo-4-((3-(1,1,2,2-tetrafluoroethoxy)phenyl)methyl)-1,3-oxazolidine-3-carboxylate
CID 22261413
Tert-butyl-[1-(6-fluoro-2-pyridinyl)-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-yl]carbamic acid
CID 22261943
[1-(4-Fluorophenyl)-1-hydroxy-3-[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]propan-2-yl]carbamic acid
CID 22261961
(4RS,5SR)-5-(4-fluorophenyl)-4-{[6-(1,1,2,2-tetrafluoroethoxy)pyridin-2-yl]methyl}-1,3-oxazolidin-2-one
CID 22262221
4,6-Difluoro-2-[[4-[methyl(prop-2-enoxycarbonyl)amino]phenoxy]methyl]indole-1-carboxylic acid
CID 69296409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 166496924) is tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc(OCc2nc(C3C[C@H](CO)N(C(=O)OC(C)(C)C)C3)ccc2F)c(F)c1.
What is the InChIKey of tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ABXSMSBJABQVLY-BZSJEYESSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-23(2,3)32-22(30)28-11-14(9-16(28)12-29)19-7-6-17(24)20(27-19)13-31-21-8-5-15(26-4)10-18(21)25/h5-8,10,14,16,29H,9,11-13H2,1-3H3/t14?,16-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[5-fluoro-6-[(2-fluoro-4-isocyanophenoxy)methyl]-2-pyridinyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166496924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).