[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate

C14H19NO5 — CID 177451676

IUPAC[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@](C)(CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO5/c1-10(2)13(17)20-9-14(3,8-16)11-4-6-12(7-5-11)15(18)19/h4-7,10,16H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyPLJSCNRSFQYDEK-AWEZNQCLSA-N
MW281.31 g/mol
LogP2.04
Rot. Bonds6

About [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate

[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate (PubChem CID 177451676) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
PubChem CID177451676
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@](C)(CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO5/c1-10(2)13(17)20-9-14(3,8-16)11-4-6-12(7-5-11)15(18)19/h4-7,10,16H,8-9H2,1-3H3/t14-/m0/s1
InChIKeyPLJSCNRSFQYDEK-AWEZNQCLSA-N
XLogP2.04
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.04
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

2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
2-amino-3-hydroxy-2-(4-nitrophenyl)propanoic acid
CID 20980482
[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
CID 125479618
[1,1-difluoro-2-methyl-1-(4-nitrophenyl)propan-2-yl] hydrogen carbonate
CID 177164602
(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119605451

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate?
The IUPAC name of [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate (CID 177451676) is [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate.
What is the SMILES notation for [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate?
The canonical SMILES for [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate is CC(C)C(=O)OC[C@](C)(CO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate?
The InChIKey is PLJSCNRSFQYDEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10(2)13(17)20-9-14(3,8-16)11-4-6-12(7-5-11)15(18)19/h4-7,10,16H,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate?
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate has a molecular weight of 281.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate is sourced from PubChem (CID 177451676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).