dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate

C22H30ClN3O8 — CID 67760003

IUPACdimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(C(CN2CCNCC2)C(=O)OC(C)(C)C)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H30ClN3O8/c1-22(2,3)34-19(27)15(12-25-8-6-24-7-9-25)13-10-14(17(26(30)31)11-16(13)23)18(20(28)32-4)21(29)33-5/h10-11,15,18,24H,6-9,12H2,1-5H3
InChIKeyNCMFETBGIPYMPU-UHFFFAOYSA-N
MW499.95 g/mol
LogP2.01
Rot. Bonds8

About dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate

dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate (PubChem CID 67760003) has the molecular formula C22H30ClN3O8 and a molecular weight of 499.95 g/mol. Its IUPAC name is dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate
PubChem CID67760003
Molecular FormulaC22H30ClN3O8
Molecular Weight499.95 g/mol
Exact Mass499.17
IUPAC Namedimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cc(C(CN2CCNCC2)C(=O)OC(C)(C)C)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H30ClN3O8/c1-22(2,3)34-19(27)15(12-25-8-6-24-7-9-25)13-10-14(17(26(30)31)11-16(13)23)18(20(28)32-4)21(29)33-5/h10-11,15,18,24H,6-9,12H2,1-5H3
InChIKeyNCMFETBGIPYMPU-UHFFFAOYSA-N
XLogP2.01
TPSA137.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
dimethyl 2-[2-[2-chloro-5-(1,3-dimethoxy-1,3-dioxopropan-2-yl)-4-nitrophenyl]ethyl]propanedioate
CID 11797609
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate
CID 59238189
tert-butyl 2-chloro-2-(5-fluoro-2,4-dinitrophenyl)acetate
CID 14912738
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
ditert-butyl 2-(3,5-difluoro-2-nitrophenyl)propanedioate
CID 23541886
2-(4-chloro-2-nitroanilino)-1-piperazin-1-ylethanone
CID 60895474
1-(2,5-dichloro-4-nitrophenyl)piperazine
CID 165124690
1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
CID 4690374
diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
CID 15984433

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
The IUPAC name of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate (CID 67760003) is dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate.
What is the SMILES notation for dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
The canonical SMILES for dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate is COC(=O)C(C(=O)OC)c1cc(C(CN2CCNCC2)C(=O)OC(C)(C)C)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
The InChIKey is NCMFETBGIPYMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O8/c1-22(2,3)34-19(27)15(12-25-8-6-24-7-9-25)13-10-14(17(26(30)31)11-16(13)23)18(20(28)32-4)21(29)33-5/h10-11,15,18,24H,6-9,12H2,1-5H3.
What are the key properties of dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate?
dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate has a molecular weight of 499.95 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-chloro-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-piperazin-1-ylpropan-2-yl]-2-nitrophenyl]propanedioate is sourced from PubChem (CID 67760003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).