tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate

C21H30N4O3 — CID 97177754

IUPACtert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCCOc1nc2ccccc2nc1NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N4O3/c1-5-27-19-18(23-16-10-6-7-11-17(16)24-19)22-13-15-9-8-12-25(14-15)20(26)28-21(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyOLTWOUKTGVQVKL-HNNXBMFYSA-N
MW386.50 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 97177754) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID97177754
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nametert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCCOc1nc2ccccc2nc1NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30N4O3/c1-5-27-19-18(23-16-10-6-7-11-17(16)24-19)22-13-15-9-8-12-25(14-15)20(26)28-21(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyOLTWOUKTGVQVKL-HNNXBMFYSA-N
XLogP4.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71635578
tert-butyl (3R)-3-[3-(3-ethoxyquinoxalin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97177775
tert-butyl (3R)-3-[2-[3-(methylamino)quinoxalin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 97167828
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl 3-[3-[3-(cyclopropylamino)quinoxalin-2-yl]oxypropyl]piperidine-1-carboxylate
CID 71631018
tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl (3S)-3-[(3-chloroquinoxalin-2-yl)amino]piperidine-1-carboxylate
CID 71630538
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 97177754) is tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate is CCOc1nc2ccccc2nc1NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is OLTWOUKTGVQVKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-5-27-19-18(23-16-10-6-7-11-17(16)24-19)22-13-15-9-8-12-25(14-15)20(26)28-21(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97177754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).