1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

C19H18N4O8 — CID 169178183

IUPAC1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)OCc2ccccc2)CCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O8/c24-18(25)17-11-20(19(26)31-12-13-4-2-1-3-5-13)8-9-21(17)15-7-6-14(22(27)28)10-16(15)23(29)30/h1-7,10,17H,8-9,11-12H2,(H,24,25)
InChIKeyRQOGSEFZDXKTIV-UHFFFAOYSA-N
MW430.37 g/mol
LogP2.41
Rot. Bonds6

About 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid

1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 169178183) has the molecular formula C19H18N4O8 and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
PubChem CID169178183
Molecular FormulaC19H18N4O8
Molecular Weight430.37 g/mol
Exact Mass430.11
IUPAC Name1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C(=O)OCc2ccccc2)CCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O8/c24-18(25)17-11-20(19(26)31-12-13-4-2-1-3-5-13)8-9-21(17)15-7-6-14(22(27)28)10-16(15)23(29)30/h1-7,10,17H,8-9,11-12H2,(H,24,25)
InChIKeyRQOGSEFZDXKTIV-UHFFFAOYSA-N
XLogP2.41
TPSA156.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
benzyl 4-[2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-yl]piperidine-1-carboxylate
CID 178082041
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
benzyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246604
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
benzyl 3-nitropiperidine-1-carboxylate
CID 91667105

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid (CID 169178183) is 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid is O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is RQOGSEFZDXKTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8/c24-18(25)17-11-20(19(26)31-12-13-4-2-1-3-5-13)8-9-21(17)15-7-6-14(22(27)28)10-16(15)23(29)30/h1-7,10,17H,8-9,11-12H2,(H,24,25).
What are the key properties of 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid?
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 430.37 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 169178183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).