methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate

C16H23N3O5 — CID 155737281

IUPACmethyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C16H23N3O5/c1-12(16(21)24-2)10-17-5-7-18(8-6-17)11-13-9-14(19(22)23)3-4-15(13)20/h3-4,9,12,20H,5-8,10-11H2,1-2H3
InChIKeyVYTWHXWLUMTJAM-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.23
Rot. Bonds6

About methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate

methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate (PubChem CID 155737281) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
PubChem CID155737281
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Namemethyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C16H23N3O5/c1-12(16(21)24-2)10-17-5-7-18(8-6-17)11-13-9-14(19(22)23)3-4-15(13)20/h3-4,9,12,20H,5-8,10-11H2,1-2H3
InChIKeyVYTWHXWLUMTJAM-UHFFFAOYSA-N
XLogP1.23
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol
CID 155403079
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673436
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593
dicopper;2-[[7-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]-4-nitrophenolate;4-nitro-2-[[7-[(5-nitro-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;perchlorate;trihydrate
CID 139159274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate (CID 155737281) is methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate is COC(=O)C(C)CN1CCN(Cc2cc([N+](=O)[O-])ccc2O)CC1.
What is the InChIKey of methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate?
The InChIKey is VYTWHXWLUMTJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-12(16(21)24-2)10-17-5-7-18(8-6-17)11-13-9-14(19(22)23)3-4-15(13)20/h3-4,9,12,20H,5-8,10-11H2,1-2H3.
What are the key properties of methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate?
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate has a molecular weight of 337.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 155737281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).