2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H26N2O5 — CID 17395690

IUPAC2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C18H26N2O5/c1-10-14(17(22)24-4)11(2)19-15(10)18(23)25-12(3)16(21)20-13-8-6-5-7-9-13/h12-13,19H,5-9H2,1-4H3,(H,20,21)
InChIKeyDRRYUCNZZJQBHC-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.41
Rot. Bonds5

About 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 17395690) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID17395690
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)NC2CCCCC2)c1C
InChIInChI=1S/C18H26N2O5/c1-10-14(17(22)24-4)11(2)19-15(10)18(23)25-12(3)16(21)20-13-8-6-5-7-9-13/h12-13,19H,5-9H2,1-4H3,(H,20,21)
InChIKeyDRRYUCNZZJQBHC-UHFFFAOYSA-N
XLogP2.41
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191657
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663359
methyl 5-[2-(2-cyclohexylacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976556
2-O-[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909761
2-O-[(2S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 11909763
2-O-[1-(diethylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 166201370
4-O-methyl 2-O-[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 40811746
4-O-methyl 2-O-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41037060
methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94805657
4-O-methyl 2-O-[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16541323
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
methyl 5-[(3S)-3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043517

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 17395690) is 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OC(C)C(=O)NC2CCCCC2)c1C.
What is the InChIKey of 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is DRRYUCNZZJQBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-10-14(17(22)24-4)11(2)19-15(10)18(23)25-12(3)16(21)20-13-8-6-5-7-9-13/h12-13,19H,5-9H2,1-4H3,(H,20,21).
What are the key properties of 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 17395690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).