4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol

C16H24N2O3 — CID 171286806

IUPAC4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
SMILESOc1ccc([C@@H](C2CCCC2)N2CCNCC2)c(O)c1O
InChIInChI=1S/C16H24N2O3/c19-13-6-5-12(15(20)16(13)21)14(11-3-1-2-4-11)18-9-7-17-8-10-18/h5-6,11,14,17,19-21H,1-4,7-10H2/t14-/m1/s1
InChIKeyIXSUOFVRVJJEOJ-CQSZACIVSA-N
MW292.38 g/mol
LogP1.94
Rot. Bonds3

About 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol

4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol (PubChem CID 171286806) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
PubChem CID171286806
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol
SMILESOc1ccc([C@@H](C2CCCC2)N2CCNCC2)c(O)c1O
InChIInChI=1S/C16H24N2O3/c19-13-6-5-12(15(20)16(13)21)14(11-3-1-2-4-11)18-9-7-17-8-10-18/h5-6,11,14,17,19-21H,1-4,7-10H2/t14-/m1/s1
InChIKeyIXSUOFVRVJJEOJ-CQSZACIVSA-N
XLogP1.94
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(S)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol;dihydrochloride
CID 171274179
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171298455
2,3-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171300934
2-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171300572
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
3-bromo-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-fluorophenol
CID 171299852
2-amino-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171298493
4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171272117
2-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171275973
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2,3-difluorophenol;dihydrochloride
CID 171297572

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol (CID 171286806) is 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol is Oc1ccc([C@@H](C2CCCC2)N2CCNCC2)c(O)c1O.
What is the InChIKey of 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol?
The InChIKey is IXSUOFVRVJJEOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O3/c19-13-6-5-12(15(20)16(13)21)14(11-3-1-2-4-11)18-9-7-17-8-10-18/h5-6,11,14,17,19-21H,1-4,7-10H2/t14-/m1/s1.
What are the key properties of 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol?
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol has a molecular weight of 292.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-cyclopentyl(piperazin-1-yl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 171286806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).