methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate

C14H25NO4 — CID 62026650

IUPACmethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(CC1COC2(CCCC2)O1)C(C)C
InChIInChI=1S/C14H25NO4/c1-11(2)15(9-13(16)17-3)8-12-10-18-14(19-12)6-4-5-7-14/h11-12H,4-10H2,1-3H3
InChIKeyJOMBDMLVMAVQHS-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.56
Rot. Bonds5

About methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate

methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate (PubChem CID 62026650) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate
PubChem CID62026650
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate
SMILESCOC(=O)CN(CC1COC2(CCCC2)O1)C(C)C
InChIInChI=1S/C14H25NO4/c1-11(2)15(9-13(16)17-3)8-12-10-18-14(19-12)6-4-5-7-14/h11-12H,4-10H2,1-3H3
InChIKeyJOMBDMLVMAVQHS-UHFFFAOYSA-N
XLogP1.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate?
The IUPAC name of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate (CID 62026650) is methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate.
What is the SMILES notation for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate?
The canonical SMILES for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate is COC(=O)CN(CC1COC2(CCCC2)O1)C(C)C.
What is the InChIKey of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate?
The InChIKey is JOMBDMLVMAVQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-11(2)15(9-13(16)17-3)8-12-10-18-14(19-12)6-4-5-7-14/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate?
methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate has a molecular weight of 271.36 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,4-dioxaspiro[4.4]nonan-3-ylmethyl(propan-2-yl)amino]acetate is sourced from PubChem (CID 62026650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).