tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate

C21H30N4O5 — CID 140984728

IUPACtert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)16-7-9-23(10-8-16)24-13-11-22(12-14-24)19(26)17-5-4-6-18(15-17)25(28)29/h4-6,15-16H,7-14H2,1-3H3
InChIKeyZMGICQMAHBSTSW-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate

tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate (PubChem CID 140984728) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
PubChem CID140984728
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)16-7-9-23(10-8-16)24-13-11-22(12-14-24)19(26)17-5-4-6-18(15-17)25(28)29/h4-6,15-16H,7-14H2,1-3H3
InChIKeyZMGICQMAHBSTSW-UHFFFAOYSA-N
XLogP2.32
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.32
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 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
CID 67598350
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942607
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[1-(3-nitrobenzoyl)piperidin-4-yl]methanone
CID 51942605
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate (CID 140984728) is tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1.
What is the InChIKey of tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
The InChIKey is ZMGICQMAHBSTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)16-7-9-23(10-8-16)24-13-11-22(12-14-24)19(26)17-5-4-6-18(15-17)25(28)29/h4-6,15-16H,7-14H2,1-3H3.
What are the key properties of tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 140984728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).