ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate

C16H24N2O3 — CID 167756509

IUPACethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN2CCC3(CCCO3)C2)cc1C
InChIInChI=1S/C16H24N2O3/c1-3-20-15(19)14-12(2)9-13(17-14)10-18-7-6-16(11-18)5-4-8-21-16/h9,17H,3-8,10-11H2,1-2H3
InChIKeyIBTITKMJWJQTEC-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.25
Rot. Bonds4

About ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate

ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate (PubChem CID 167756509) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate
PubChem CID167756509
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN2CCC3(CCCO3)C2)cc1C
InChIInChI=1S/C16H24N2O3/c1-3-20-15(19)14-12(2)9-13(17-14)10-18-7-6-16(11-18)5-4-8-21-16/h9,17H,3-8,10-11H2,1-2H3
InChIKeyIBTITKMJWJQTEC-UHFFFAOYSA-N
XLogP2.25
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate (CID 167756509) is ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(CN2CCC3(CCCO3)C2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is IBTITKMJWJQTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-20-15(19)14-12(2)9-13(17-14)10-18-7-6-16(11-18)5-4-8-21-16/h9,17H,3-8,10-11H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate?
ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 167756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).