tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate

C18H29N3O3 — CID 126835316

IUPACtert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate
SMILESCOCC1C(NCCc2ccncc2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-10-19-8-6-14(13)7-9-20-15-11-21(16(15)12-23-5)17(22)24-18(2,3)4/h6,8,10,15-16,20H,7,9,11-12H2,1-5H3
InChIKeyIFNOCTPWXBTMCT-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.16
Rot. Bonds6

About tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate

tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate (PubChem CID 126835316) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate
PubChem CID126835316
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate
SMILESCOCC1C(NCCc2ccncc2C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-10-19-8-6-14(13)7-9-20-15-11-21(16(15)12-23-5)17(22)24-18(2,3)4/h6,8,10,15-16,20H,7,9,11-12H2,1-5H3
InChIKeyIFNOCTPWXBTMCT-UHFFFAOYSA-N
XLogP2.16
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate (CID 126835316) is tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate is COCC1C(NCCc2ccncc2C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate?
The InChIKey is IFNOCTPWXBTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13-10-19-8-6-14(13)7-9-20-15-11-21(16(15)12-23-5)17(22)24-18(2,3)4/h6,8,10,15-16,20H,7,9,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate?
tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methoxymethyl)-3-[2-(3-methyl-4-pyridinyl)ethylamino]azetidine-1-carboxylate is sourced from PubChem (CID 126835316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).