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

C19H30N2O3 — CID 40516722

IUPACethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1C
InChIInChI=1S/C19H30N2O3/c1-7-24-18(23)16-12(3)15(13(4)20-16)17(22)21-14-8-11(2)9-19(5,6)10-14/h11,14,20H,7-10H2,1-6H3,(H,21,22)/t11-,14+/m0/s1
InChIKeyQICQKBAJIKMXHR-SMDDNHRTSA-N
MW334.46 g/mol
LogP3.75
Rot. Bonds4

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

ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 40516722) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID40516722
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nameethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1C
InChIInChI=1S/C19H30N2O3/c1-7-24-18(23)16-12(3)15(13(4)20-16)17(22)21-14-8-11(2)9-19(5,6)10-14/h11,14,20H,7-10H2,1-6H3,(H,21,22)/t11-,14+/m0/s1
InChIKeyQICQKBAJIKMXHR-SMDDNHRTSA-N
XLogP3.75
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

ethyl 3,5-dimethyl-4-[[(1S,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516721
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 129419610
ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7870333
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
CID 20969693
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-[(2,6-dimethylcyclohexyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112817284
2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634308
ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321933
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277413

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate (CID 40516722) is ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QICQKBAJIKMXHR-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-7-24-18(23)16-12(3)15(13(4)20-16)17(22)21-14-8-11(2)9-19(5,6)10-14/h11,14,20H,7-10H2,1-6H3,(H,21,22)/t11-,14+/m0/s1.
What are the key properties of ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 40516722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).