[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate

C16H22N2O3 — CID 171295408

IUPAC[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](C2CC2)N2CCNCC2)cc1O
InChIInChI=1S/C16H22N2O3/c1-11(19)21-15-5-4-13(10-14(15)20)16(12-2-3-12)18-8-6-17-7-9-18/h4-5,10,12,16-17,20H,2-3,6-9H2,1H3/t16-/m1/s1
InChIKeyQIAOYDOHFNCPJW-MRXNPFEDSA-N
MW290.36 g/mol
LogP1.67
Rot. Bonds4

About [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate

[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate (PubChem CID 171295408) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
PubChem CID171295408
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](C2CC2)N2CCNCC2)cc1O
InChIInChI=1S/C16H22N2O3/c1-11(19)21-15-5-4-13(10-14(15)20)16(12-2-3-12)18-8-6-17-7-9-18/h4-5,10,12,16-17,20H,2-3,6-9H2,1H3/t16-/m1/s1
InChIKeyQIAOYDOHFNCPJW-MRXNPFEDSA-N
XLogP1.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937
[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
CID 171282782
[4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280944
[4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate
CID 171295428
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
CID 171282809
[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171295426
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenol
CID 171276134
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171272484
N-[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]phenyl]acetamide;dihydrochloride
CID 171291177
4-[(S)-cyclopentyl(piperazin-1-yl)methyl]-2-ethoxyphenol
CID 171274564

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate (CID 171295408) is [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc([C@@H](C2CC2)N2CCNCC2)cc1O.
What is the InChIKey of [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate?
The InChIKey is QIAOYDOHFNCPJW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(19)21-15-5-4-13(10-14(15)20)16(12-2-3-12)18-8-6-17-7-9-18/h4-5,10,12,16-17,20H,2-3,6-9H2,1H3/t16-/m1/s1.
What are the key properties of [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate?
[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate has a molecular weight of 290.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171295408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).