tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate

C17H23N3O6 — CID 86725397

IUPACtert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)15(21)12-5-6-13(20(23)24)14(11-12)25-4/h5-6,11H,7-10H2,1-4H3
InChIKeyZMCQKGJQWQQFTR-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate

tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate (PubChem CID 86725397) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
PubChem CID86725397
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nametert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
SMILESCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)15(21)12-5-6-13(20(23)24)14(11-12)25-4/h5-6,11H,7-10H2,1-4H3
InChIKeyZMCQKGJQWQQFTR-UHFFFAOYSA-N
XLogP2.30
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.30
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

(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
(4-hydroxyiminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 104783452
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
(3-chloro-4-methylpiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone
CID 102961811
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
[(3R)-3-aminopiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 102978473
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate (CID 86725397) is tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate is COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate?
The InChIKey is ZMCQKGJQWQQFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)15(21)12-5-6-13(20(23)24)14(11-12)25-4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 86725397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).