tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate

C21H30N4O5 — CID 67762590

IUPACtert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)24-11-7-6-10-18(24)22-12-14-23(15-13-22)19(26)16-8-4-5-9-17(16)25(28)29/h4-5,8-9,18H,6-7,10-15H2,1-3H3
InChIKeyJKDBHVSJAAHYET-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 67762590) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID67762590
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)24-11-7-6-10-18(24)22-12-14-23(15-13-22)19(26)16-8-4-5-9-17(16)25(28)29/h4-5,8-9,18H,6-7,10-15H2,1-3H3
InChIKeyJKDBHVSJAAHYET-UHFFFAOYSA-N
XLogP3.10
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.10
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

tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
CID 67598350
tert-butyl (2S)-2-pyrrolidin-1-ylpyrrolidine-1-carboxylate
CID 142630870
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
tert-butyl 4-(5-fluoro-2-nitrobenzoyl)-1,4-diazepane-1-carboxylate
CID 113229626
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate (CID 67762590) is tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is JKDBHVSJAAHYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)24-11-7-6-10-18(24)22-12-14-23(15-13-22)19(26)16-8-4-5-9-17(16)25(28)29/h4-5,8-9,18H,6-7,10-15H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67762590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).