tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate

C21H26ClN3O4 — CID 171728017

IUPACtert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
SMILESC=C(OCC)c1cnc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H26ClN3O4/c1-6-27-13(2)16-10-24-19(17-11-23-18(22)9-15(16)17)28-14-7-8-25(12-14)20(26)29-21(3,4)5/h9-11,14H,2,6-8,12H2,1,3-5H3/t14-/m1/s1
InChIKeyNCMMQRHXTZEHDY-CQSZACIVSA-N
MW419.91 g/mol
LogP4.68
Rot. Bonds5

About tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate (PubChem CID 171728017) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
PubChem CID171728017
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Nametert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
SMILESC=C(OCC)c1cnc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H26ClN3O4/c1-6-27-13(2)16-10-24-19(17-11-23-18(22)9-15(16)17)28-14-7-8-25(12-14)20(26)29-21(3,4)5/h9-11,14H,2,6-8,12H2,1,3-5H3/t14-/m1/s1
InChIKeyNCMMQRHXTZEHDY-CQSZACIVSA-N
XLogP4.68
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl (3S)-3-(3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 71634822
tert-butyl 4-[(5-amino-3-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 68624895
tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 165117745
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 59507999
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl 4-(5-bromo-3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 167350484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate (CID 171728017) is tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate is C=C(OCC)c1cnc(O[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12.
What is the InChIKey of tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is NCMMQRHXTZEHDY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-6-27-13(2)16-10-24-19(17-11-23-18(22)9-15(16)17)28-14-7-8-25(12-14)20(26)29-21(3,4)5/h9-11,14H,2,6-8,12H2,1,3-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171728017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).