ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate

C18H28N2O3 — CID 40516746

IUPACethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N[C@H]2CCCC[C@@H]2C)c(C)n1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)16-12(3)15(13(4)20(16)5)17(21)19-14-10-8-7-9-11(14)2/h11,14H,6-10H2,1-5H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyGYZSCLGPECHQOX-FZMZJTMJSA-N
MW320.43 g/mol
LogP3.13
Rot. Bonds4

About ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate (PubChem CID 40516746) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
PubChem CID40516746
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N[C@H]2CCCC[C@@H]2C)c(C)n1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)16-12(3)15(13(4)20(16)5)17(21)19-14-10-8-7-9-11(14)2/h11,14H,6-10H2,1-5H3,(H,19,21)/t11-,14-/m0/s1
InChIKeyGYZSCLGPECHQOX-FZMZJTMJSA-N
XLogP3.13
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1,3,5-trimethyl-4-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516745
ethyl 1,3,5-trimethyl-4-(methylcarbamoyl)pyrrole-2-carboxylate
CID 43953939
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 129419610
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate
CID 5103653
ethyl 4-[(4-ethylphenyl)carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 4165372
ethyl 4-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 40516740
ethyl 4-[2-[cyclopentanecarbonyl(propyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42670598
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
ethyl 4-(cyclododecylcarbamoyl)-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954273
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
dimethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate
CID 10036603

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate (CID 40516746) is ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N[C@H]2CCCC[C@@H]2C)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate?
The InChIKey is GYZSCLGPECHQOX-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-23-18(22)16-12(3)15(13(4)20(16)5)17(21)19-14-10-8-7-9-11(14)2/h11,14H,6-10H2,1-5H3,(H,19,21)/t11-,14-/m0/s1.
What are the key properties of ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 40516746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).