tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate

C21H29ClN4O3 — CID 165117745

IUPACtert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ncc(C(C)(C)N)c2cc(Cl)ncc12
InChIInChI=1S/C21H29ClN4O3/c1-20(2,3)29-19(27)26-8-6-7-13(26)12-28-18-15-10-24-17(22)9-14(15)16(11-25-18)21(4,5)23/h9-11,13H,6-8,12,23H2,1-5H3
InChIKeyWSTULLJNMDPCIN-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 165117745) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID165117745
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ncc(C(C)(C)N)c2cc(Cl)ncc12
InChIInChI=1S/C21H29ClN4O3/c1-20(2,3)29-19(27)26-8-6-7-13(26)12-28-18-15-10-24-17(22)9-14(15)16(11-25-18)21(4,5)23/h9-11,13H,6-8,12,23H2,1-5H3
InChIKeyWSTULLJNMDPCIN-UHFFFAOYSA-N
XLogP4.26
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(6-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97173580
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl 2-(1,2-benzothiazol-3-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631435
tert-butyl (2S)-2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97168393
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[(6-chloropyridazin-3-yl)oxymethyl]piperidine-1-carboxylate
CID 95731974
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86610480
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 165117745) is tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ncc(C(C)(C)N)c2cc(Cl)ncc12.
What is the InChIKey of tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WSTULLJNMDPCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-20(2,3)29-19(27)26-8-6-7-13(26)12-28-18-15-10-24-17(22)9-14(15)16(11-25-18)21(4,5)23/h9-11,13H,6-8,12,23H2,1-5H3.
What are the key properties of tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 420.94 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165117745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).