2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate

C21H32N2O5 — CID 166291231

IUPAC2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate
SMILESCc1ccc(CCOC(=O)CC2(CNC(=O)OC(C)(C)C)CCOCC2)cn1
InChIInChI=1S/C21H32N2O5/c1-16-5-6-17(14-22-16)7-10-27-18(24)13-21(8-11-26-12-9-21)15-23-19(25)28-20(2,3)4/h5-6,14H,7-13,15H2,1-4H3,(H,23,25)
InChIKeyPZLKOXSSUQFAQS-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.19
Rot. Bonds7

About 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate

2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate (PubChem CID 166291231) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate.

Molecular Properties

Compound Name2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate
PubChem CID166291231
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate
SMILESCc1ccc(CCOC(=O)CC2(CNC(=O)OC(C)(C)C)CCOCC2)cn1
InChIInChI=1S/C21H32N2O5/c1-16-5-6-17(14-22-16)7-10-27-18(24)13-21(8-11-26-12-9-21)15-23-19(25)28-20(2,3)4/h5-6,14H,7-13,15H2,1-4H3,(H,23,25)
InChIKeyPZLKOXSSUQFAQS-UHFFFAOYSA-N
XLogP3.19
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[(4-ethyloxan-4-yl)methyl]carbamate
CID 130674392
3-amino-N-[(6-methyl-3-pyridinyl)methyl]oxolane-3-carboxamide
CID 64891810
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
1-N,4-N-bis[2-(6-methyl-3-pyridinyl)ethyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 166234539
4-[[[2-(6-methyl-3-pyridinyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541563
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[[6-(1-aminocyclopropyl)-3-pyridinyl]methyl]carbamate
CID 67390801
tert-butyl N-[[3-(2-oxopropyl)oxetan-3-yl]methyl]carbamate
CID 90325385
tert-butyl N-[(6-bromo-3-pyridinyl)methyl]carbamate;oxane
CID 146014726
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
(1,3-dioxoisoindol-2-yl) 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 142436754
tert-butyl 2-[(6-methyl-3-pyridinyl)methylamino]acetate
CID 55137911

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate?
The IUPAC name of 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate (CID 166291231) is 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate.
What is the SMILES notation for 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate?
The canonical SMILES for 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate is Cc1ccc(CCOC(=O)CC2(CNC(=O)OC(C)(C)C)CCOCC2)cn1.
What is the InChIKey of 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate?
The InChIKey is PZLKOXSSUQFAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-16-5-6-17(14-22-16)7-10-27-18(24)13-21(8-11-26-12-9-21)15-23-19(25)28-20(2,3)4/h5-6,14H,7-13,15H2,1-4H3,(H,23,25).
What are the key properties of 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate?
2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate has a molecular weight of 392.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-pyridinyl)ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-4-yl]acetate is sourced from PubChem (CID 166291231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).