tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate

C22H29N3O4 — CID 89292314

IUPACtert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(CCCn2c(=O)cnc3ccccc32)CC1
InChIInChI=1S/C22H29N3O4/c1-21(2,3)29-20(28)24-13-10-22(16-26,11-14-24)9-6-12-25-18-8-5-4-7-17(18)23-15-19(25)27/h4-5,7-8,15-16H,6,9-14H2,1-3H3
InChIKeyLLQSHACOHWWVRF-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.39
Rot. Bonds5

About tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 89292314) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate
PubChem CID89292314
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(CCCn2c(=O)cnc3ccccc32)CC1
InChIInChI=1S/C22H29N3O4/c1-21(2,3)29-20(28)24-13-10-22(16-26,11-14-24)9-6-12-25-18-8-5-4-7-17(18)23-15-19(25)27/h4-5,7-8,15-16H,6,9-14H2,1-3H3
InChIKeyLLQSHACOHWWVRF-UHFFFAOYSA-N
XLogP3.39
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-indazol-1-yl-4-(2-oxoethyl)piperidine-1-carboxylate
CID 178043266
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558
1-[4-(ethylamino)butyl]quinoxalin-2-one
CID 62562828
tert-butyl 4-(2-hydroxyethyl)-4-indazol-1-ylpiperidine-1-carboxylate
CID 178043076
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
methyl 2,2-dimethyl-3-(2-oxoquinoxalin-1-yl)propanoate
CID 79629951
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700
1-[3-(cyclopropylamino)propyl]quinoxalin-2-one
CID 61387611
3-methyl-9-[2-(2-oxoquinoxalin-1-yl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 72908091
tert-butyl 3-trimethylstannylspiro[indene-1,4'-piperidine]-1'-carboxylate
CID 70343549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate (CID 89292314) is tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C=O)(CCCn2c(=O)cnc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate?
The InChIKey is LLQSHACOHWWVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-21(2,3)29-20(28)24-13-10-22(16-26,11-14-24)9-6-12-25-18-8-5-4-7-17(18)23-15-19(25)27/h4-5,7-8,15-16H,6,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-formyl-4-[3-(2-oxoquinoxalin-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 89292314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).