ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate

C20H27NO4 — CID 7471627

IUPACethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H27NO4/c1-3-24-20(23)17-9-11-18(12-10-17)25-15(2)19(22)21-14-13-16-7-5-4-6-8-16/h7,9-12,15H,3-6,8,13-14H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyPIUSBBPRQGPKTI-OAHLLOKOSA-N
MW345.44 g/mol
LogP3.64
Rot. Bonds8

About ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate

ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate (PubChem CID 7471627) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
PubChem CID7471627
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(O[C@H](C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C20H27NO4/c1-3-24-20(23)17-9-11-18(12-10-17)25-15(2)19(22)21-14-13-16-7-5-4-6-8-16/h7,9-12,15H,3-6,8,13-14H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyPIUSBBPRQGPKTI-OAHLLOKOSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.64
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

(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-phenylphenoxy)propanamide
CID 4951754
(2R)-2-(4-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 7503312
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
[(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
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(hydroxymethyl)phenoxy]propanamide
CID 109388806
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733
2-(3-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 4819958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate (CID 7471627) is ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate is CCOC(=O)c1ccc(O[C@H](C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is PIUSBBPRQGPKTI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-24-20(23)17-9-11-18(12-10-17)25-15(2)19(22)21-14-13-16-7-5-4-6-8-16/h7,9-12,15H,3-6,8,13-14H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate?
ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 345.44 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 7471627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).