methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate

C16H19N3O5 — CID 3726884

IUPACmethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-24-16(21)12-4-5-13(14(10-12)19(22)23)17-6-8-18(9-7-17)15(20)11-2-3-11/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyMZNBMIWKXJADTH-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.44
Rot. Bonds4

About methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate (PubChem CID 3726884) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate
PubChem CID3726884
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O5/c1-24-16(21)12-4-5-13(14(10-12)19(22)23)17-6-8-18(9-7-17)15(20)11-2-3-11/h4-5,10-11H,2-3,6-9H2,1H3
InChIKeyMZNBMIWKXJADTH-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate (CID 3726884) is methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate?
The InChIKey is MZNBMIWKXJADTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-24-16(21)12-4-5-13(14(10-12)19(22)23)17-6-8-18(9-7-17)15(20)11-2-3-11/h4-5,10-11H,2-3,6-9H2,1H3.
What are the key properties of methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate has a molecular weight of 333.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 3726884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).