[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

C21H29NO4 — CID 8566829

IUPAC[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)c1ccc(OCCNC(=O)COC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C21H29NO4/c1-21(2,3)17-9-11-18(12-10-17)25-14-13-22-19(23)15-26-20(24)16-7-5-4-6-8-16/h4-5,9-12,16H,6-8,13-15H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyQBECTDUGUAVLBQ-INIZCTEOSA-N
MW359.47 g/mol
LogP3.38
Rot. Bonds7

About [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate

[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 8566829) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID8566829
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESCC(C)(C)c1ccc(OCCNC(=O)COC(=O)[C@H]2CC=CCC2)cc1
InChIInChI=1S/C21H29NO4/c1-21(2,3)17-9-11-18(12-10-17)25-14-13-22-19(23)15-26-20(24)16-7-5-4-6-8-16/h4-5,9-12,16H,6-8,13-15H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyQBECTDUGUAVLBQ-INIZCTEOSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566911
N-[2-(4-tert-butylphenoxy)ethyl]cyclopentanecarboxamide
CID 94868061
1-[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557450
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346731
[2-(cyclohexylmethylamino)-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 55313115
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 9202945
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196636
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780
N-[2-[4-(4-tert-butylphenoxy)butanoylamino]ethyl]cyclopropanecarboxamide
CID 51153172
N-[2-(4-tert-butylphenoxy)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 100561035
2-[2-(4-tert-butylphenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974527
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8847962

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate (CID 8566829) is [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is CC(C)(C)c1ccc(OCCNC(=O)COC(=O)[C@H]2CC=CCC2)cc1.
What is the InChIKey of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is QBECTDUGUAVLBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)17-9-11-18(12-10-17)25-14-13-22-19(23)15-26-20(24)16-7-5-4-6-8-16/h4-5,9-12,16H,6-8,13-15H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate?
[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 8566829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).