tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate

C23H33N3O4 — CID 58748660

IUPACtert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate
SMILESCC(C)[C@H](C)NCC(=O)N1CC(=O)N(C2CC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C23H33N3O4/c1-14(2)15(3)24-12-20(27)25-13-21(28)26(17-8-9-17)18-10-7-16(11-19(18)25)22(29)30-23(4,5)6/h7,10-11,14-15,17,24H,8-9,12-13H2,1-6H3/t15-/m0/s1
InChIKeyPJGMGMIPCYHQTM-HNNXBMFYSA-N
MW415.53 g/mol
LogP3.12
Rot. Bonds6

About tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate

tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate (PubChem CID 58748660) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate
PubChem CID58748660
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate
SMILESCC(C)[C@H](C)NCC(=O)N1CC(=O)N(C2CC2)c2ccc(C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C23H33N3O4/c1-14(2)15(3)24-12-20(27)25-13-21(28)26(17-8-9-17)18-10-7-16(11-19(18)25)22(29)30-23(4,5)6/h7,10-11,14-15,17,24H,8-9,12-13H2,1-6H3/t15-/m0/s1
InChIKeyPJGMGMIPCYHQTM-HNNXBMFYSA-N
XLogP3.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate?
The IUPAC name of tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate (CID 58748660) is tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate?
The canonical SMILES for tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate is CC(C)[C@H](C)NCC(=O)N1CC(=O)N(C2CC2)c2ccc(C(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate?
The InChIKey is PJGMGMIPCYHQTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-14(2)15(3)24-12-20(27)25-13-21(28)26(17-8-9-17)18-10-7-16(11-19(18)25)22(29)30-23(4,5)6/h7,10-11,14-15,17,24H,8-9,12-13H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate?
tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclopropyl-4-[2-[[(2S)-3-methylbutan-2-yl]amino]acetyl]-2-oxo-3H-quinoxaline-6-carboxylate is sourced from PubChem (CID 58748660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).