methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate

C16H27NO3 — CID 79919753

IUPACmethyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H27NO3/c1-19-15(18)14-6-5-10-17(14)13-7-11-20-16(12-13)8-3-2-4-9-16/h13-14H,2-12H2,1H3
InChIKeyMHIQCIMPSYQWHZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.51
Rot. Bonds2

About methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate

methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate (PubChem CID 79919753) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate
PubChem CID79919753
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namemethyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C1CCOC2(CCCCC2)C1
InChIInChI=1S/C16H27NO3/c1-19-15(18)14-6-5-10-17(14)13-7-11-20-16(12-13)8-3-2-4-9-16/h13-14H,2-12H2,1H3
InChIKeyMHIQCIMPSYQWHZ-UHFFFAOYSA-N
XLogP2.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate (CID 79919753) is methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C1CCOC2(CCCCC2)C1.
What is the InChIKey of methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is MHIQCIMPSYQWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-19-15(18)14-6-5-10-17(14)13-7-11-20-16(12-13)8-3-2-4-9-16/h13-14H,2-12H2,1H3.
What are the key properties of methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate?
methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-oxaspiro[5.5]undecan-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 79919753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).