tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate

C20H27N3O5 — CID 110630451

IUPACtert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCCc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)28-19(25)21-11-8-15(9-12-21)18(24)22-10-4-5-14-6-7-16(23(26)27)13-17(14)22/h6-7,13,15H,4-5,8-12H2,1-3H3
InChIKeyPECLTZPXGHUONS-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate

tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate (PubChem CID 110630451) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
PubChem CID110630451
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCCc3ccc([N+](=O)[O-])cc32)CC1
InChIInChI=1S/C20H27N3O5/c1-20(2,3)28-19(25)21-11-8-15(9-12-21)18(24)22-10-4-5-14-6-7-16(23(26)27)13-17(14)22/h6-7,13,15H,4-5,8-12H2,1-3H3
InChIKeyPECLTZPXGHUONS-UHFFFAOYSA-N
XLogP3.52
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate (CID 110630451) is tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCc3ccc([N+](=O)[O-])cc32)CC1.
What is the InChIKey of tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is PECLTZPXGHUONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,3)28-19(25)21-11-8-15(9-12-21)18(24)22-10-4-5-14-6-7-16(23(26)27)13-17(14)22/h6-7,13,15H,4-5,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate?
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 110630451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).