[(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

C18H23NO2 — CID 166716125

IUPAC[(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCC1CCC[C@H](OC(=O)C2=CCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C18H23NO2/c1-13-6-5-9-15(12-13)21-18(20)16-10-11-19-17(16)14-7-3-2-4-8-14/h2-4,7-8,10,13,15,17,19H,5-6,9,11-12H2,1H3/t13?,15-,17-/m0/s1
InChIKeyQVWOETMUIQLUOM-QJOPWCIASA-N
MW285.39 g/mol
LogP3.38
Rot. Bonds3

About [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate

[(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate (PubChem CID 166716125) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
PubChem CID166716125
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCC1CCC[C@H](OC(=O)C2=CCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C18H23NO2/c1-13-6-5-9-15(12-13)21-18(20)16-10-11-19-17(16)14-7-3-2-4-8-14/h2-4,7-8,10,13,15,17,19H,5-6,9,11-12H2,1H3/t13?,15-,17-/m0/s1
InChIKeyQVWOETMUIQLUOM-QJOPWCIASA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The IUPAC name of [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate (CID 166716125) is [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The canonical SMILES for [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate is CC1CCC[C@H](OC(=O)C2=CCN[C@H]2c2ccccc2)C1.
What is the InChIKey of [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
The InChIKey is QVWOETMUIQLUOM-QJOPWCIASA-N. The full InChI is InChI=1S/C18H23NO2/c1-13-6-5-9-15(12-13)21-18(20)16-10-11-19-17(16)14-7-3-2-4-8-14/h2-4,7-8,10,13,15,17,19H,5-6,9,11-12H2,1H3/t13?,15-,17-/m0/s1.
What are the key properties of [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate?
[(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methylcyclohexyl] (2S)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 166716125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).