methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate

C16H21N3O5 — CID 118429345

IUPACmethyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate
SMILESCOC(=O)C1(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)COC1
InChIInChI=1S/C16H21N3O5/c1-23-15(20)16(11-24-12-16)18-7-5-17(6-8-18)10-13-3-2-4-14(9-13)19(21)22/h2-4,9H,5-8,10-12H2,1H3
InChIKeyFNCCRRGBDQASSI-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.65
Rot. Bonds5

About methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate

methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate (PubChem CID 118429345) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate
PubChem CID118429345
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Namemethyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate
SMILESCOC(=O)C1(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)COC1
InChIInChI=1S/C16H21N3O5/c1-23-15(20)16(11-24-12-16)18-7-5-17(6-8-18)10-13-3-2-4-14(9-13)19(21)22/h2-4,9H,5-8,10-12H2,1H3
InChIKeyFNCCRRGBDQASSI-UHFFFAOYSA-N
XLogP0.65
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate (CID 118429345) is methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate is COC(=O)C1(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)COC1.
What is the InChIKey of methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate?
The InChIKey is FNCCRRGBDQASSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-23-15(20)16(11-24-12-16)18-7-5-17(6-8-18)10-13-3-2-4-14(9-13)19(21)22/h2-4,9H,5-8,10-12H2,1H3.
What are the key properties of methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate?
methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]oxetane-3-carboxylate is sourced from PubChem (CID 118429345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).