tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate

C31H34ClN3O5 — CID 162758213

IUPACtert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(=O)c1ccc(Cl)cc1N1CCN(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)OC1
InChIInChI=1S/C31H34ClN3O5/c1-21(36)26-15-12-24(32)19-27(26)34-16-17-35(39-20-34)28(18-22-8-6-5-7-9-22)29(37)33-25-13-10-23(11-14-25)30(38)40-31(2,3)4/h5-15,19,28H,16-18,20H2,1-4H3,(H,33,37)
InChIKeyJKYJNVXTIMJXJB-UHFFFAOYSA-N
MW564.08 g/mol
LogP5.76
Rot. Bonds8

About tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate

tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 162758213) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate
PubChem CID162758213
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Nametert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCC(=O)c1ccc(Cl)cc1N1CCN(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)OC1
InChIInChI=1S/C31H34ClN3O5/c1-21(36)26-15-12-24(32)19-27(26)34-16-17-35(39-20-34)28(18-22-8-6-5-7-9-22)29(37)33-25-13-10-23(11-14-25)30(38)40-31(2,3)4/h5-15,19,28H,16-18,20H2,1-4H3,(H,33,37)
InChIKeyJKYJNVXTIMJXJB-UHFFFAOYSA-N
XLogP5.76
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

potassium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175401862
methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 167030571
calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175475997
sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175348412
4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 175210510
tert-butyl 4-[[2-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-3-phenylpropanoyl]amino]benzoate
CID 130202675
4-[[2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-3-phenylpropanoyl]amino]-2-fluoro-N-methylbenzamide
CID 162758228
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide
CID 169323951
2-[5-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,4,2,5-dioxadiazinan-2-yl]-N-[4-(4-dimethylphosphorylphenyl)phenyl]-3-phenylpropanamide
CID 175415345
tert-butyl 4-[[(2S)-2-[[3-[5-chloro-2-(triazol-1-yl)phenyl]-3-oxopropyl]-(2-diethoxyphosphorylacetyl)amino]-3-phenylpropanoyl]amino]benzoate
CID 126525763
tert-butyl 3-chloro-5-[[2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylate
CID 175282124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate (CID 162758213) is tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate is CC(=O)c1ccc(Cl)cc1N1CCN(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)OC1.
What is the InChIKey of tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is JKYJNVXTIMJXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-21(36)26-15-12-24(32)19-27(26)34-16-17-35(39-20-34)28(18-22-8-6-5-7-9-22)29(37)33-25-13-10-23(11-14-25)30(38)40-31(2,3)4/h5-15,19,28H,16-18,20H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate?
tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 564.08 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 162758213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).