1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine

C15H21N3O2 — CID 171272628

IUPAC1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H21N3O2/c19-18(20)14-7-2-1-6-13(14)15(12-4-3-5-12)17-10-8-16-9-11-17/h1-2,6-7,12,15-16H,3-5,8-11H2/t15-/m0/s1
InChIKeyZDERYEPRCWRKFL-HNNXBMFYSA-N
MW275.35 g/mol
LogP2.34
Rot. Bonds4

About 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine

1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine (PubChem CID 171272628) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
PubChem CID171272628
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1ccccc1[C@H](C1CCC1)N1CCNCC1
InChIInChI=1S/C15H21N3O2/c19-18(20)14-7-2-1-6-13(14)15(12-4-3-5-12)17-10-8-16-9-11-17/h1-2,6-7,12,15-16H,3-5,8-11H2/t15-/m0/s1
InChIKeyZDERYEPRCWRKFL-HNNXBMFYSA-N
XLogP2.34
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(S)-(2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171272637
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643
1-[(1R)-1-(2-nitrophenyl)ethyl]piperazine
CID 93464471
1-[(S)-(5-chloro-2-nitrophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171278399
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284857
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine (CID 171272628) is 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1ccccc1[C@H](C1CCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine?
The InChIKey is ZDERYEPRCWRKFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-18(20)14-7-2-1-6-13(14)15(12-4-3-5-12)17-10-8-16-9-11-17/h1-2,6-7,12,15-16H,3-5,8-11H2/t15-/m0/s1.
What are the key properties of 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine?
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine has a molecular weight of 275.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 171272628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).