1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine

C17H23N3O4 — CID 171292192

IUPAC1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cc2c(cc1[C@@H](C1CCCC1)N1CCNCC1)OCO2
InChIInChI=1S/C17H23N3O4/c21-20(22)14-10-16-15(23-11-24-16)9-13(14)17(12-3-1-2-4-12)19-7-5-18-6-8-19/h9-10,12,17-18H,1-8,11H2/t17-/m1/s1
InChIKeyXYMMOQDACVYTHR-QGZVFWFLSA-N
MW333.39 g/mol
LogP2.46
Rot. Bonds4

About 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine

1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (PubChem CID 171292192) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
PubChem CID171292192
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cc2c(cc1[C@@H](C1CCCC1)N1CCNCC1)OCO2
InChIInChI=1S/C17H23N3O4/c21-20(22)14-10-16-15(23-11-24-16)9-13(14)17(12-3-1-2-4-12)19-7-5-18-6-8-19/h9-10,12,17-18H,1-8,11H2/t17-/m1/s1
InChIKeyXYMMOQDACVYTHR-QGZVFWFLSA-N
XLogP2.46
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171296062
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
CID 171292209
1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
CID 171279559
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine (CID 171292192) is 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is O=[N+]([O-])c1cc2c(cc1[C@@H](C1CCCC1)N1CCNCC1)OCO2.
What is the InChIKey of 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
The InChIKey is XYMMOQDACVYTHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-20(22)14-10-16-15(23-11-24-16)9-13(14)17(12-3-1-2-4-12)19-7-5-18-6-8-19/h9-10,12,17-18H,1-8,11H2/t17-/m1/s1.
What are the key properties of 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine?
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine has a molecular weight of 333.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 171292192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).