tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate

C17H23N3O6 — CID 66598073

IUPACtert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)13-6-5-12(15(21)25-4)11-14(13)20(23)24/h5-6,11H,7-10H2,1-4H3
InChIKeyYBUMSQJPKPSYTQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate

tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate (PubChem CID 66598073) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
PubChem CID66598073
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Nametert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)13-6-5-12(15(21)25-4)11-14(13)20(23)24/h5-6,11H,7-10H2,1-4H3
InChIKeyYBUMSQJPKPSYTQ-UHFFFAOYSA-N
XLogP2.44
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
CID 3536853
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
tert-butyl 4-[2-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 71236137
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate (CID 66598073) is tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is YBUMSQJPKPSYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)19-9-7-18(8-10-19)13-6-5-12(15(21)25-4)11-14(13)20(23)24/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 66598073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).