methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate

C16H29NO3 — CID 102848173

IUPACmethyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate
SMILESCOC(=O)C(NCC1CCC2(CCCCC2)O1)C(C)C
InChIInChI=1S/C16H29NO3/c1-12(2)14(15(18)19-3)17-11-13-7-10-16(20-13)8-5-4-6-9-16/h12-14,17H,4-11H2,1-3H3
InChIKeyMQPIBPXVOFJEHR-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate

methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate (PubChem CID 102848173) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate
PubChem CID102848173
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Namemethyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate
SMILESCOC(=O)C(NCC1CCC2(CCCCC2)O1)C(C)C
InChIInChI=1S/C16H29NO3/c1-12(2)14(15(18)19-3)17-11-13-7-10-16(20-13)8-5-4-6-9-16/h12-14,17H,4-11H2,1-3H3
InChIKeyMQPIBPXVOFJEHR-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate (CID 102848173) is methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate is COC(=O)C(NCC1CCC2(CCCCC2)O1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate?
The InChIKey is MQPIBPXVOFJEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)14(15(18)19-3)17-11-13-7-10-16(20-13)8-5-4-6-9-16/h12-14,17H,4-11H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate?
methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate has a molecular weight of 283.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(1-oxaspiro[4.5]decan-2-ylmethylamino)butanoate is sourced from PubChem (CID 102848173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).