tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate

C18H22ClN3O3 — CID 154675900

IUPACtert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2ccc3ccc(Cl)nc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O3/c1-11-9-13(10-22(11)17(23)25-18(2,3)4)24-15-8-6-12-5-7-14(19)20-16(12)21-15/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m0/s1
InChIKeyQPIQWDGEVXJBQN-WCQYABFASA-N
MW363.85 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate (PubChem CID 154675900) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate
PubChem CID154675900
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nametert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2ccc3ccc(Cl)nc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O3/c1-11-9-13(10-22(11)17(23)25-18(2,3)4)24-15-8-6-12-5-7-14(19)20-16(12)21-15/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m0/s1
InChIKeyQPIQWDGEVXJBQN-WCQYABFASA-N
XLogP4.06
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate (CID 154675900) is tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](Oc2ccc3ccc(Cl)nc3n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is QPIQWDGEVXJBQN-WCQYABFASA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11-9-13(10-22(11)17(23)25-18(2,3)4)24-15-8-6-12-5-7-14(19)20-16(12)21-15/h5-8,11,13H,9-10H2,1-4H3/t11-,13+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(7-chloro-1,8-naphthyridin-2-yl)oxy]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154675900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).