3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid

C15H20N4O5 — CID 167849287

IUPAC3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CNC(=O)NCC1OC(=O)CC12CCC2
InChIInChI=1S/C15H20N4O5/c1-19-9(13(21)22)6-16-11(19)8-18-14(23)17-7-10-15(3-2-4-15)5-12(20)24-10/h6,10H,2-5,7-8H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyLROXKZAGOSFMCC-UHFFFAOYSA-N
MW336.35 g/mol
LogP0.40
Rot. Bonds5

About 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid

3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid (PubChem CID 167849287) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid
PubChem CID167849287
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cnc1CNC(=O)NCC1OC(=O)CC12CCC2
InChIInChI=1S/C15H20N4O5/c1-19-9(13(21)22)6-16-11(19)8-18-14(23)17-7-10-15(3-2-4-15)5-12(20)24-10/h6,10H,2-5,7-8H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyLROXKZAGOSFMCC-UHFFFAOYSA-N
XLogP0.40
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid (CID 167849287) is 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid is Cn1c(C(=O)O)cnc1CNC(=O)NCC1OC(=O)CC12CCC2.
What is the InChIKey of 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid?
The InChIKey is LROXKZAGOSFMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-19-9(13(21)22)6-16-11(19)8-18-14(23)17-7-10-15(3-2-4-15)5-12(20)24-10/h6,10H,2-5,7-8H2,1H3,(H,21,22)(H2,17,18,23).
What are the key properties of 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid?
3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(7-oxo-6-oxaspiro[3.4]octan-5-yl)methylcarbamoylamino]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 167849287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).