[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C20H30N2O3 — CID 8912379

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)c1C
InChIInChI=1S/C20H30N2O3/c1-5-22-14(2)13-18(15(22)3)20(24)25-16(4)19(23)21-12-11-17-9-7-6-8-10-17/h9,13,16H,5-8,10-12H2,1-4H3,(H,21,23)/t16-/m1/s1
InChIKeyCRVINKKPYKLGEU-MRXNPFEDSA-N
MW346.47 g/mol
LogP3.68
Rot. Bonds7

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8912379) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8912379
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)c1C
InChIInChI=1S/C20H30N2O3/c1-5-22-14(2)13-18(15(22)3)20(24)25-16(4)19(23)21-12-11-17-9-7-6-8-10-17/h9,13,16H,5-8,10-12H2,1-4H3,(H,21,23)/t16-/m1/s1
InChIKeyCRVINKKPYKLGEU-MRXNPFEDSA-N
XLogP3.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7504788
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912568
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825542
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828113

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 8912379) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)c1C.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is CRVINKKPYKLGEU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-5-22-14(2)13-18(15(22)3)20(24)25-16(4)19(23)21-12-11-17-9-7-6-8-10-17/h9,13,16H,5-8,10-12H2,1-4H3,(H,21,23)/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8912379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).