tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate

C21H28N2O8 — CID 146263579

IUPACtert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate
SMILESCC(=O)Oc1cccc(C(=O)NCCCCC(N=O)C(=O)OC(C)(C)C)c1OC(C)=O
InChIInChI=1S/C21H28N2O8/c1-13(24)29-17-11-8-9-15(18(17)30-14(2)25)19(26)22-12-7-6-10-16(23-28)20(27)31-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26)
InChIKeyAHQRLAVINKGSGX-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.91
Rot. Bonds10

About tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate

tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate (PubChem CID 146263579) has the molecular formula C21H28N2O8 and a molecular weight of 436.46 g/mol. Its IUPAC name is tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate.

Molecular Properties

Compound Nametert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate
PubChem CID146263579
Molecular FormulaC21H28N2O8
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Nametert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate
SMILESCC(=O)Oc1cccc(C(=O)NCCCCC(N=O)C(=O)OC(C)(C)C)c1OC(C)=O
InChIInChI=1S/C21H28N2O8/c1-13(24)29-17-11-8-9-15(18(17)30-14(2)25)19(26)22-12-7-6-10-16(23-28)20(27)31-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26)
InChIKeyAHQRLAVINKGSGX-UHFFFAOYSA-N
XLogP2.91
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-acetyloxy-3-[4-[(2-amino-2-oxoethyl)-(2,3-diacetyloxybenzoyl)amino]butylcarbamoyl]phenyl] acetate
CID 122661712
2-[(2,3-diacetyloxybenzoyl)-[3-[(2,3-diacetyloxybenzoyl)amino]propyl]amino]acetic acid
CID 57457202
[2-acetyloxy-3-(1-aminooxypentylcarbamoyl)phenyl] acetate
CID 146263738
tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
CID 104932608
tert-butyl N-[4-[(2-sulfanylbenzoyl)amino]butyl]carbamate
CID 170912768
[2-[(4-chloro-4-oxobutyl)carbamoyl]phenyl] acetate
CID 142770173
2-[[7-carboxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-9-(4-propylphenyl)nonyl]carbamoyl]benzoic acid
CID 70102781
N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
N-(5-amino-5-hydroxyiminopentyl)-2,3-dimethoxybenzamide
CID 77036754
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
N-(6-bromohexyl)-2,3-dimethoxybenzamide
CID 107847510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate?
The IUPAC name of tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate (CID 146263579) is tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate.
What is the SMILES notation for tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate?
The canonical SMILES for tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate is CC(=O)Oc1cccc(C(=O)NCCCCC(N=O)C(=O)OC(C)(C)C)c1OC(C)=O.
What is the InChIKey of tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate?
The InChIKey is AHQRLAVINKGSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O8/c1-13(24)29-17-11-8-9-15(18(17)30-14(2)25)19(26)22-12-7-6-10-16(23-28)20(27)31-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate?
tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate has a molecular weight of 436.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2,3-diacetyloxybenzoyl)amino]-2-nitrosohexanoate is sourced from PubChem (CID 146263579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).