benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate

C17H17NO5 — CID 102453901

IUPACbenzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate
SMILESC[C@](CO)(C(=O)OC(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-17(12-19,18(21)22)16(20)23-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15,19H,12H2,1H3/t17-/m0/s1
InChIKeyAPMUHLTXZUGBSJ-KRWDZBQOSA-N
MW315.32 g/mol
LogP2.35
Rot. Bonds6

About benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate

benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate (PubChem CID 102453901) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate
PubChem CID102453901
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namebenzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate
SMILESC[C@](CO)(C(=O)OC(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H17NO5/c1-17(12-19,18(21)22)16(20)23-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15,19H,12H2,1H3/t17-/m0/s1
InChIKeyAPMUHLTXZUGBSJ-KRWDZBQOSA-N
XLogP2.35
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.35
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)-2-(hydroxymethyl)-2-nitrohexanoate
CID 102453906
benzhydryl 2,2,2-triphenylacetate
CID 126186590
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
benzhydryl 2-hydroxy-2,2-bis(4-methoxyphenyl)acetate
CID 3480592
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
CID 102374568
1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
CID 53242601
benzhydryl acetate;hydrazine
CID 122610283
(4-phenylphenyl) 2-methyl-2-nitrobutanoate
CID 89476105
[(3,3-difluorocyclopropen-1-yl)-phenylmethyl] 2,2-dimethylpropanoate
CID 101483916
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate?
The IUPAC name of benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate (CID 102453901) is benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate.
What is the SMILES notation for benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate?
The canonical SMILES for benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate is C[C@](CO)(C(=O)OC(c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate?
The InChIKey is APMUHLTXZUGBSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17NO5/c1-17(12-19,18(21)22)16(20)23-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15,19H,12H2,1H3/t17-/m0/s1.
What are the key properties of benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate?
benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate has a molecular weight of 315.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate is sourced from PubChem (CID 102453901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).