tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate

C19H25N5O3 — CID 6881426

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12
InChIInChI=1S/C19H25N5O3/c1-12(2)15(23-18(26)27-19(3,4)5)17(25)24-22-11-13-7-6-8-14-16(13)21-10-9-20-14/h6-12,15H,1-5H3,(H,23,26)(H,24,25)/b22-11+/t15-/m0/s1
InChIKeyITHWISSKJPUDFH-URMYYVDKSA-N
MW371.44 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate (PubChem CID 6881426) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
PubChem CID6881426
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12
InChIInChI=1S/C19H25N5O3/c1-12(2)15(23-18(26)27-19(3,4)5)17(25)24-22-11-13-7-6-8-14-16(13)21-10-9-20-14/h6-12,15H,1-5H3,(H,23,26)(H,24,25)/b22-11+/t15-/m0/s1
InChIKeyITHWISSKJPUDFH-URMYYVDKSA-N
XLogP2.63
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate (CID 6881426) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
The InChIKey is ITHWISSKJPUDFH-URMYYVDKSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-12(2)15(23-18(26)27-19(3,4)5)17(25)24-22-11-13-7-6-8-14-16(13)21-10-9-20-14/h6-12,15H,1-5H3,(H,23,26)(H,24,25)/b22-11+/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate has a molecular weight of 371.44 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2E)-2-(quinoxalin-5-ylmethylidene)hydrazinyl]butan-2-yl]carbamate is sourced from PubChem (CID 6881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).