tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate

C21H29N3O5 — CID 96522675

IUPACtert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate
SMILESC[C@H](NC(=O)CC1(NC(=O)OC(C)(C)C)CCC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H29N3O5/c1-13(14-6-7-16-15(10-14)23-18(26)12-28-16)22-17(25)11-21(8-5-9-21)24-19(27)29-20(2,3)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t13-/m0/s1
InChIKeyHXZLXYQJSCIHPH-ZDUSSCGKSA-N
MW403.48 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate

tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate (PubChem CID 96522675) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate
PubChem CID96522675
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate
SMILESC[C@H](NC(=O)CC1(NC(=O)OC(C)(C)C)CCC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H29N3O5/c1-13(14-6-7-16-15(10-14)23-18(26)12-28-16)22-17(25)11-21(8-5-9-21)24-19(27)29-20(2,3)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t13-/m0/s1
InChIKeyHXZLXYQJSCIHPH-ZDUSSCGKSA-N
XLogP3.03
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate with MolForge

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Related Compounds

3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
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CID 97088714
2-(2-methoxyethoxy)-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 94022978
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963
N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-thiophen-2-ylacetamide
CID 38960523
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905
2-methyl-N-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 100632647
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
2-(1,3-dioxoisoindol-2-yl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate (CID 96522675) is tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate is C[C@H](NC(=O)CC1(NC(=O)OC(C)(C)C)CCC1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate?
The InChIKey is HXZLXYQJSCIHPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-13(14-6-7-16-15(10-14)23-18(26)12-28-16)22-17(25)11-21(8-5-9-21)24-19(27)29-20(2,3)4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t13-/m0/s1.
What are the key properties of tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate?
tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-oxo-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]ethyl]cyclobutyl]carbamate is sourced from PubChem (CID 96522675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).