tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate

C22H30N4O3 — CID 58546998

IUPACtert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3ccccc3nc2N2CCC(CO)CC2)C1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)26-12-16(13-26)19-20(25-10-8-15(14-27)9-11-25)24-18-7-5-4-6-17(18)23-19/h4-7,15-16,27H,8-14H2,1-3H3
InChIKeyXOLFKBJBIVTXNH-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate (PubChem CID 58546998) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate
PubChem CID58546998
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc3ccccc3nc2N2CCC(CO)CC2)C1
InChIInChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)26-12-16(13-26)19-20(25-10-8-15(14-27)9-11-25)24-18-7-5-4-6-17(18)23-19/h4-7,15-16,27H,8-14H2,1-3H3
InChIKeyXOLFKBJBIVTXNH-UHFFFAOYSA-N
XLogP3.17
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
CID 58547336
tert-butyl 3-(3-phenyl-2-pyridinyl)azetidine-1-carboxylate
CID 58547347
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71635578
tert-butyl 3-[[(3-methoxyquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71648465
tert-butyl (3R)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 97172222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate (CID 58546998) is tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc3ccccc3nc2N2CCC(CO)CC2)C1.
What is the InChIKey of tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate?
The InChIKey is XOLFKBJBIVTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(2,3)29-21(28)26-12-16(13-26)19-20(25-10-8-15(14-27)9-11-25)24-18-7-5-4-6-17(18)23-19/h4-7,15-16,27H,8-14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 58546998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).