tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate

C19H25N3O5 — CID 175289476

IUPACtert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)c1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5/c1-13(18(24)27-19(2,3)4)17(23)15-7-6-14(12-16(15)22(25)26)21-10-8-20(5)9-11-21/h6-7,12H,1,8-11H2,2-5H3
InChIKeyTUXMGTKSGCELAA-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate

tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate (PubChem CID 175289476) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
PubChem CID175289476
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nametert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(=O)c1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O5/c1-13(18(24)27-19(2,3)4)17(23)15-7-6-14(12-16(15)22(25)26)21-10-8-20(5)9-11-21/h6-7,12H,1,8-11H2,2-5H3
InChIKeyTUXMGTKSGCELAA-UHFFFAOYSA-N
XLogP2.43
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
tert-butyl 2-(4-fluoro-3-nitrobenzoyl)prop-2-enoate
CID 175270474
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
CID 176669342
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
tert-butyl 2-[4-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-nitrobenzoyl]prop-2-enoate
CID 175271900
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate (CID 175289476) is tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(=O)c1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate?
The InChIKey is TUXMGTKSGCELAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-13(18(24)27-19(2,3)4)17(23)15-7-6-14(12-16(15)22(25)26)21-10-8-20(5)9-11-21/h6-7,12H,1,8-11H2,2-5H3.
What are the key properties of tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate?
tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate has a molecular weight of 375.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl]prop-2-enoate is sourced from PubChem (CID 175289476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).