ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate

C12H15NO5 — CID 141390855

IUPACethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C[C@H](O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5/c1-2-18-12(15)8-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,11,14H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyWSUFKGIKKWKZKH-LLVKDONJSA-N
MW253.25 g/mol
LogP1.45
Rot. Bonds6

About ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate

ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate (PubChem CID 141390855) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
PubChem CID141390855
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
SMILESCCOC(=O)C[C@H](O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15NO5/c1-2-18-12(15)8-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,11,14H,2,7-8H2,1H3/t11-/m1/s1
InChIKeyWSUFKGIKKWKZKH-LLVKDONJSA-N
XLogP1.45
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.45
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

ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
ethyl (3R)-3-ethoxy-3-(4-nitrophenyl)propanoate
CID 129379762
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 67796922
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate (CID 141390855) is ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate is CCOC(=O)C[C@H](O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate?
The InChIKey is WSUFKGIKKWKZKH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-18-12(15)8-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,11,14H,2,7-8H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate?
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate has a molecular weight of 253.25 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate is sourced from PubChem (CID 141390855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).