[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate

C21H29NO3 — CID 7671540

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H29NO3/c1-15(2)18-9-11-19(12-10-18)21(24)25-16(3)20(23)22-14-13-17-7-5-4-6-8-17/h7,9-12,15-16H,4-6,8,13-14H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyIMIJXFZTULCWQX-MRXNPFEDSA-N
MW343.47 g/mol
LogP4.36
Rot. Bonds7

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate (PubChem CID 7671540) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
PubChem CID7671540
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H29NO3/c1-15(2)18-9-11-19(12-10-18)21(24)25-16(3)20(23)22-14-13-17-7-5-4-6-8-17/h7,9-12,15-16H,4-6,8,13-14H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyIMIJXFZTULCWQX-MRXNPFEDSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(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] 4-ethylbenzoate
CID 7364710
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828113
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413786
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828396
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7418280
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate (CID 7671540) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
The InChIKey is IMIJXFZTULCWQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29NO3/c1-15(2)18-9-11-19(12-10-18)21(24)25-16(3)20(23)22-14-13-17-7-5-4-6-8-17/h7,9-12,15-16H,4-6,8,13-14H2,1-3H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate has a molecular weight of 343.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 7671540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).