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

C22H32N2O3 — CID 7870333

IUPACethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H32N2O3/c1-5-27-21(26)19-12(2)18(13(3)23-19)20(25)24-14(4)22-9-15-6-16(10-22)8-17(7-15)11-22/h14-17,23H,5-11H2,1-4H3,(H,24,25)/t14-,15?,16?,17?,22?/m0/s1
InChIKeyCMOBQDCPQQHARZ-HIGJEIRPSA-N
MW372.51 g/mol
LogP4.14
Rot. Bonds5

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

ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7870333) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7870333
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H32N2O3/c1-5-27-21(26)19-12(2)18(13(3)23-19)20(25)24-14(4)22-9-15-6-16(10-22)8-17(7-15)11-22/h14-17,23H,5-11H2,1-4H3,(H,24,25)/t14-,15?,16?,17?,22?/m0/s1
InChIKeyCMOBQDCPQQHARZ-HIGJEIRPSA-N
XLogP4.14
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
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
N-[(1S)-1-(1-adamantyl)ethyl]-5-methylthiophene-2-carboxamide
CID 8025209
ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50904979
ethyl 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4969165
ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 35062161
ethyl 3,5-dimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-1H-pyrrole-2-carboxylate
CID 40516725
propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35809187
N-[(1R)-1-(1-adamantyl)ethyl]-2,6-dimethoxybenzamide
CID 7302966
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7870333) is ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is CMOBQDCPQQHARZ-HIGJEIRPSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-27-21(26)19-12(2)18(13(3)23-19)20(25)24-14(4)22-9-15-6-16(10-22)8-17(7-15)11-22/h14-17,23H,5-11H2,1-4H3,(H,24,25)/t14-,15?,16?,17?,22?/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7870333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).