[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate

C24H35NO5 — CID 54083988

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
SMILESCC(C)(C)NCC(O)c1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1
InChIInChI=1S/C24H35NO5/c1-24(2,3)25-15-19(26)18-12-13-20(29-22(27)16-8-4-5-9-16)21(14-18)30-23(28)17-10-6-7-11-17/h12-14,16-17,19,25-26H,4-11,15H2,1-3H3
InChIKeyMPCLMQOONVMRDM-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.30
Rot. Bonds7

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate (PubChem CID 54083988) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
PubChem CID54083988
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
SMILESCC(C)(C)NCC(O)c1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1
InChIInChI=1S/C24H35NO5/c1-24(2,3)25-15-19(26)18-12-13-20(29-22(27)16-8-4-5-9-16)21(14-18)30-23(28)17-10-6-7-11-17/h12-14,16-17,19,25-26H,4-11,15H2,1-3H3
InChIKeyMPCLMQOONVMRDM-UHFFFAOYSA-N
XLogP4.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[2-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate;ethylbenzene;hydrochloride
CID 70554536
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
CID 54071345
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4,4-dimethylpentanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 70555563
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(2-chloro-3-methoxy-4-methylbenzoyl)oxyphenyl] 2-chloro-3-methoxy-4-methylbenzoate
CID 54405113
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 70554470
[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate
CID 19794520
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
CID 13080840

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate (CID 54083988) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate is CC(C)(C)NCC(O)c1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
The InChIKey is MPCLMQOONVMRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5/c1-24(2,3)25-15-19(26)18-12-13-20(29-22(27)16-8-4-5-9-16)21(14-18)30-23(28)17-10-6-7-11-17/h12-14,16-17,19,25-26H,4-11,15H2,1-3H3.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate has a molecular weight of 417.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate is sourced from PubChem (CID 54083988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).