tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate

C21H28ClN3O3 — CID 175125856

IUPACtert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCc2cc(Cl)c3ncccc3n2)C1
InChIInChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(26)25-11-9-16(14-25)27-12-5-4-7-15-13-17(22)19-18(24-15)8-6-10-23-19/h6,8,10,13,16H,4-5,7,9,11-12,14H2,1-3H3/t16-/m1/s1
InChIKeyKULCYFRXKLYDKA-MRXNPFEDSA-N
MW405.93 g/mol
LogP4.63
Rot. Bonds6

About tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate (PubChem CID 175125856) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
PubChem CID175125856
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Nametert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCCCCc2cc(Cl)c3ncccc3n2)C1
InChIInChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(26)25-11-9-16(14-25)27-12-5-4-7-15-13-17(22)19-18(24-15)8-6-10-23-19/h6,8,10,13,16H,4-5,7,9,11-12,14H2,1-3H3/t16-/m1/s1
InChIKeyKULCYFRXKLYDKA-MRXNPFEDSA-N
XLogP4.63
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[4-(1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 158337733
tert-butyl (3R)-3-[4-(1-sulfanyl-3,4-dihydro-2H-1,8-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate
CID 146427973
tert-butyl 3-[(E)-7-methoxy-5-methylidene-7-(2-methyl-3-pyridinyl)hept-6-enoxy]pyrrolidine-1-carboxylate
CID 146433719
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate
CID 146423056
tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
CID 146425671
tert-butyl (3R)-3-[4-[(2R)-5-methyl-1,2,3,4-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidine-1-carboxylate
CID 146417264
tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl 3-(pyrazin-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 71629755
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate (CID 175125856) is tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OCCCCc2cc(Cl)c3ncccc3n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
The InChIKey is KULCYFRXKLYDKA-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-21(2,3)28-20(26)25-11-9-16(14-25)27-12-5-4-7-15-13-17(22)19-18(24-15)8-6-10-23-19/h6,8,10,13,16H,4-5,7,9,11-12,14H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate has a molecular weight of 405.93 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-(4-chloro-1,5-naphthyridin-2-yl)butoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175125856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).