benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate

C20H23NO5 — CID 102453906

IUPACbenzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate
SMILESCCCC[C@](CO)(C(=O)OC(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H23NO5/c1-2-3-14-20(15-22,21(24)25)19(23)26-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,22H,2-3,14-15H2,1H3/t20-/m0/s1
InChIKeyXQWDANTVGIJJQI-FQEVSTJZSA-N
MW357.41 g/mol
LogP3.52
Rot. Bonds9

About benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate

benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate (PubChem CID 102453906) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate
PubChem CID102453906
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Namebenzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate
SMILESCCCC[C@](CO)(C(=O)OC(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C20H23NO5/c1-2-3-14-20(15-22,21(24)25)19(23)26-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,22H,2-3,14-15H2,1H3/t20-/m0/s1
InChIKeyXQWDANTVGIJJQI-FQEVSTJZSA-N
XLogP3.52
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate
CID 102453901
benzhydryl hexacosanoate
CID 23119643
benzhydryl 2,2,2-triphenylacetate
CID 126186590
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
2-hydroxy-2-[phenyl(pyridazin-3-yl)methoxy]carbonylhexanoic acid
CID 68649826
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
CID 86177391
methyl (2R)-3,3-dimethyl-2-phenylheptanoate
CID 101030842
[(1S)-1-phenylpentyl] acetate
CID 12651064
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
CID 102374568
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
benzhydryl (2S)-2-(butoxyamino)-3-hydroxypropanoate
CID 54084463

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate?
The IUPAC name of benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate (CID 102453906) is benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate.
What is the SMILES notation for benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate?
The canonical SMILES for benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate is CCCC[C@](CO)(C(=O)OC(c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate?
The InChIKey is XQWDANTVGIJJQI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23NO5/c1-2-3-14-20(15-22,21(24)25)19(23)26-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,22H,2-3,14-15H2,1H3/t20-/m0/s1.
What are the key properties of benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate?
benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate has a molecular weight of 357.41 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-2-(hydroxymethyl)-2-nitrohexanoate is sourced from PubChem (CID 102453906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).