[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate

C23H27N3O10 — CID 11225896

IUPAC[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate
SMILESCC(C)(C)N(CC(CO)OC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O10/c1-23(2,3)24(21(28)18-8-4-16(5-9-18)14-34-25(30)31)12-20(13-27)36-22(29)19-10-6-17(7-11-19)15-35-26(32)33/h4-11,20,27H,12-15H2,1-3H3
InChIKeyCWOQRDMBMBTJJB-UHFFFAOYSA-N
MW505.48 g/mol
LogP2.56
Rot. Bonds12

About [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate

[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate (PubChem CID 11225896) has the molecular formula C23H27N3O10 and a molecular weight of 505.48 g/mol. Its IUPAC name is [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate.

Molecular Properties

Compound Name[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate
PubChem CID11225896
Molecular FormulaC23H27N3O10
Molecular Weight505.48 g/mol
Exact Mass505.17
IUPAC Name[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate
SMILESCC(C)(C)N(CC(CO)OC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C23H27N3O10/c1-23(2,3)24(21(28)18-8-4-16(5-9-18)14-34-25(30)31)12-20(13-27)36-22(29)19-10-6-17(7-11-19)15-35-26(32)33/h4-11,20,27H,12-15H2,1-3H3
InChIKeyCWOQRDMBMBTJJB-UHFFFAOYSA-N
XLogP2.56
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-(nitrooxymethyl)benzoate
CID 89112347
[4-[tert-butyl-[3-(2-cyclopentylphenoxy)-2-methoxypropyl]carbamoyl]phenyl]methyl nitrate;(4-formylphenyl)methyl nitrate
CID 143057689
(4-acetylphenyl)methyl nitrate
CID 58158806
propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
1-hydroxybutan-2-yl 4-hydroxybenzoate
CID 175013058
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
silver;carbanide;4-ethylbenzoic acid;molecular iodine;nitric acid;4-(nitrooxymethyl)benzoic acid;silver;hydroiodide
CID 162098408
S-[(2R)-2-acetamido-3-(dimethylamino)-3-oxopropyl] 4-(nitrooxymethyl)benzenecarbothioate
CID 71676929
pentan-3-yl 4-nitrobenzoate
CID 91720901
[2-(trioxidanyl)phenyl] 4-(nitrooxymethyl)benzoate
CID 142827773

Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate?
The IUPAC name of [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate (CID 11225896) is [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate.
What is the SMILES notation for [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate?
The canonical SMILES for [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate is CC(C)(C)N(CC(CO)OC(=O)c1ccc(CO[N+](=O)[O-])cc1)C(=O)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate?
The InChIKey is CWOQRDMBMBTJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O10/c1-23(2,3)24(21(28)18-8-4-16(5-9-18)14-34-25(30)31)12-20(13-27)36-22(29)19-10-6-17(7-11-19)15-35-26(32)33/h4-11,20,27H,12-15H2,1-3H3.
What are the key properties of [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate?
[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate has a molecular weight of 505.48 g/mol, XLogP of 2.56, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 11225896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).