(2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C20H26FN3O5 — CID 91525067

IUPAC(2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(C(=O)O)C1CC2CCC(C1)N2C(=O)c1ccnc(F)c1
InChIInChI=1S/C20H26FN3O5/c1-19(2,3)29-18(28)20(22,17(26)27)12-9-13-4-5-14(10-12)24(13)16(25)11-6-7-23-15(21)8-11/h6-8,12-14H,4-5,9-10,22H2,1-3H3,(H,26,27)/t12?,13?,14?,20-/m1/s1
InChIKeyRSESRJDFZIQZJI-HKZYZGEHSA-N
MW407.44 g/mol
LogP1.73
Rot. Bonds4

About (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 91525067) has the molecular formula C20H26FN3O5 and a molecular weight of 407.44 g/mol. Its IUPAC name is (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID91525067
Molecular FormulaC20H26FN3O5
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name(2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@](N)(C(=O)O)C1CC2CCC(C1)N2C(=O)c1ccnc(F)c1
InChIInChI=1S/C20H26FN3O5/c1-19(2,3)29-18(28)20(22,17(26)27)12-9-13-4-5-14(10-12)24(13)16(25)11-6-7-23-15(21)8-11/h6-8,12-14H,4-5,9-10,22H2,1-3H3,(H,26,27)/t12?,13?,14?,20-/m1/s1
InChIKeyRSESRJDFZIQZJI-HKZYZGEHSA-N
XLogP1.73
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[8-(pyrazine-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]propanoic acid
CID 91370281
tert-butyl N-[(1S)-2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-1-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl]carbamate
CID 59575598
(3,4-dimethylpyrrolidin-1-yl)-(2-fluoro-4-pyridinyl)methanone
CID 79036479
(2-fluoro-4-pyridinyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678232
[2-(dimethylamino)-4-pyridinyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63764357
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282
tert-butyl (2R,5S)-2-(2-fluoro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 138979841
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[2-(propylamino)-4-pyridinyl]methanone
CID 63769851
(2-fluoro-4-pyridinyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 61294927
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
1-(2-fluoropyridine-4-carbonyl)-6-methylpiperidine-3-carboxamide
CID 61292731

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 91525067) is (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@](N)(C(=O)O)C1CC2CCC(C1)N2C(=O)c1ccnc(F)c1.
What is the InChIKey of (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is RSESRJDFZIQZJI-HKZYZGEHSA-N. The full InChI is InChI=1S/C20H26FN3O5/c1-19(2,3)29-18(28)20(22,17(26)27)12-9-13-4-5-14(10-12)24(13)16(25)11-6-7-23-15(21)8-11/h6-8,12-14H,4-5,9-10,22H2,1-3H3,(H,26,27)/t12?,13?,14?,20-/m1/s1.
What are the key properties of (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 407.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[8-(2-fluoropyridine-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 91525067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).