[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate

C24H33NO5 — CID 70554470

IUPAC[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
SMILESCC(C)(C)C(N)C(=O)c1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1
InChIInChI=1S/C24H33NO5/c1-24(2,3)21(25)20(26)17-12-13-18(29-22(27)15-8-4-5-9-15)19(14-17)30-23(28)16-10-6-7-11-16/h12-16,21H,4-11,25H2,1-3H3
InChIKeyOZFOVJUAUKULJY-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.43
Rot. Bonds6

About [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate

[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate (PubChem CID 70554470) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
PubChem CID70554470
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
SMILESCC(C)(C)C(N)C(=O)c1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1
InChIInChI=1S/C24H33NO5/c1-24(2,3)21(25)20(26)17-12-13-18(29-22(27)15-8-4-5-9-15)19(14-17)30-23(28)16-10-6-7-11-16/h12-16,21H,4-11,25H2,1-3H3
InChIKeyOZFOVJUAUKULJY-UHFFFAOYSA-N
XLogP4.43
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate
CID 70554372
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
(2S)-2-amino-2-[4-(cyclohexanecarbonyloxy)-3-ethoxyphenyl]acetic acid
CID 66513851
[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate
CID 19794520
[4-(cyclohexanecarbonyloxy)-3-methylphenyl] cyclohexanecarboxylate
CID 849296
(2,5-dimethylphenyl) cyclopentanecarboxylate
CID 849152
(4-formyl-2-methoxyphenyl) cyclohexanecarboxylate
CID 4504529
3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid
CID 54854518
[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
CID 70553359
[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate
CID 90907520
(4S)-2-amino-2-[[3,4-bis(2,2-dimethylbutanoyloxy)phenyl]methyl]-4-(cyclohexanecarbonyloxy)pentanoic acid
CID 66943528

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
The IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate (CID 70554470) is [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate.
What is the SMILES notation for [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
The canonical SMILES for [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate is CC(C)(C)C(N)C(=O)c1ccc(OC(=O)C2CCCC2)c(OC(=O)C2CCCC2)c1.
What is the InChIKey of [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
The InChIKey is OZFOVJUAUKULJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5/c1-24(2,3)21(25)20(26)17-12-13-18(29-22(27)15-8-4-5-9-15)19(14-17)30-23(28)16-10-6-7-11-16/h12-16,21H,4-11,25H2,1-3H3.
What are the key properties of [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate?
[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate is sourced from PubChem (CID 70554470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).