methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate

C16H19N3O5 — CID 86853723

IUPACmethyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCN(C3CC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-24-16(21)12-8-11(9-14(10-12)19(22)23)15(20)18-6-4-17(5-7-18)13-2-3-13/h8-10,13H,2-7H2,1H3
InChIKeyHPXVIEXFCITMNJ-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.30
Rot. Bonds4

About methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate

methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate (PubChem CID 86853723) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
PubChem CID86853723
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCN(C3CC3)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-24-16(21)12-8-11(9-14(10-12)19(22)23)15(20)18-6-4-17(5-7-18)13-2-3-13/h8-10,13H,2-7H2,1H3
InChIKeyHPXVIEXFCITMNJ-UHFFFAOYSA-N
XLogP1.30
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
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

methyl 1-(3-methoxycarbonyl-5-nitrobenzoyl)piperidine-4-carboxylate
CID 1346445
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
methyl 3-[4-[2-(4-methylphenyl)ethyl]piperidine-1-carbonyl]-5-nitrobenzoate
CID 24567040
[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
methyl 3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-5-nitrobenzoate
CID 55473773
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
CID 120994504
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
CID 55947888
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
methyl 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 46655845

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate (CID 86853723) is methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCN(C3CC3)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate?
The InChIKey is HPXVIEXFCITMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-24-16(21)12-8-11(9-14(10-12)19(22)23)15(20)18-6-4-17(5-7-18)13-2-3-13/h8-10,13H,2-7H2,1H3.
What are the key properties of methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate?
methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate has a molecular weight of 333.34 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyclopropylpiperazine-1-carbonyl)-5-nitrobenzoate is sourced from PubChem (CID 86853723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).