tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate

C21H29N3O3 — CID 146423056

IUPACtert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCCc2ccc3cccnc3n2)C1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(25)24-12-10-16(14-24)15-26-13-5-7-18-9-8-17-6-4-11-22-19(17)23-18/h4,6,8-9,11,16H,5,7,10,12-15H2,1-3H3
InChIKeyQTQBUBPKQVYVIK-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate (PubChem CID 146423056) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate
PubChem CID146423056
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCCc2ccc3cccnc3n2)C1
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(25)24-12-10-16(14-24)15-26-13-5-7-18-9-8-17-6-4-11-22-19(17)23-18/h4,6,8-9,11,16H,5,7,10,12-15H2,1-3H3
InChIKeyQTQBUBPKQVYVIK-UHFFFAOYSA-N
XLogP3.84
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.84
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-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
CID 97171364
tert-butyl (3S)-3-(pyridin-4-ylmethoxymethyl)pyrrolidine-1-carboxylate
CID 97171377
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 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 66563815
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
tert-butyl 4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
CID 154404255
tert-butyl 3-[1,1-difluoro-5-(4-methoxy-1,8-naphthyridin-2-yl)pentyl]pyrrolidine-1-carboxylate
CID 146425671
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)piperidine-1-carboxylate
CID 71630338
tert-butyl 3-(1-pyridin-2-ylethoxymethyl)pyrrolidine-1-carboxylate
CID 71633691
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate (CID 146423056) is tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCCCc2ccc3cccnc3n2)C1.
What is the InChIKey of tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is QTQBUBPKQVYVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)27-20(25)24-12-10-16(14-24)15-26-13-5-7-18-9-8-17-6-4-11-22-19(17)23-18/h4,6,8-9,11,16H,5,7,10,12-15H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(1,8-naphthyridin-2-yl)propoxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146423056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).