2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol

C15H21N3O3 — CID 171284857

IUPAC2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([C@@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C15H21N3O3/c19-14-5-4-12(18(20)21)10-13(14)15(11-2-1-3-11)17-8-6-16-7-9-17/h4-5,10-11,15-16,19H,1-3,6-9H2/t15-/m1/s1
InChIKeyQKEDGDDYEWUZPB-OAHLLOKOSA-N
MW291.35 g/mol
LogP2.05
Rot. Bonds4

About 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol

2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol (PubChem CID 171284857) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
PubChem CID171284857
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c([C@@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C15H21N3O3/c19-14-5-4-12(18(20)21)10-13(14)15(11-2-1-3-11)17-8-6-16-7-9-17/h4-5,10-11,15-16,19H,1-3,6-9H2/t15-/m1/s1
InChIKeyQKEDGDDYEWUZPB-OAHLLOKOSA-N
XLogP2.05
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284855
1-[(S)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171278647
1-[(R)-(2-chloro-5-nitrophenyl)-cyclohexylmethyl]piperazine
CID 171291272
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298531
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methylphenol
CID 171288260
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-methoxy-4-nitrophenol
CID 171296794
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol?
The IUPAC name of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol (CID 171284857) is 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c([C@@H](C2CCC2)N2CCNCC2)c1.
What is the InChIKey of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol?
The InChIKey is QKEDGDDYEWUZPB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14-5-4-12(18(20)21)10-13(14)15(11-2-1-3-11)17-8-6-16-7-9-17/h4-5,10-11,15-16,19H,1-3,6-9H2/t15-/m1/s1.
What are the key properties of 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol?
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol has a molecular weight of 291.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol is sourced from PubChem (CID 171284857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).