ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H28N2O3 — CID 129419610

IUPACethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)16-12(4)15(13(5)19-16)17(21)20-14-9-7-8-10(2)11(14)3/h10-11,14,19H,6-9H2,1-5H3,(H,20,21)/t10-,11+,14+/m0/s1
InChIKeyCAOQRXGNFILDEH-MISXGVKJSA-N
MW320.43 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 129419610) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID129419610
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)16-12(4)15(13(5)19-16)17(21)20-14-9-7-8-10(2)11(14)3/h10-11,14,19H,6-9H2,1-5H3,(H,20,21)/t10-,11+,14+/m0/s1
InChIKeyCAOQRXGNFILDEH-MISXGVKJSA-N
XLogP3.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
4-O-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278741
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
ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112817284
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11908065
4-O-methyl 2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557788
4-O-methyl 2-O-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557790
ethyl 3,5-dimethyl-4-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516721
ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516722
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 129419610) is ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c1C.
What is the InChIKey of ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CAOQRXGNFILDEH-MISXGVKJSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-6-23-18(22)16-12(4)15(13(5)19-16)17(21)20-14-9-7-8-10(2)11(14)3/h10-11,14,19H,6-9H2,1-5H3,(H,20,21)/t10-,11+,14+/m0/s1.
What are the key properties of ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 129419610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).