ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate

C16H23NO5 — CID 56958833

IUPACethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate
SMILESCCOC(=O)CC([C@H](c1ccccc1)C(CC)CO)[N+](=O)[O-]
InChIInChI=1S/C16H23NO5/c1-3-12(11-18)16(13-8-6-5-7-9-13)14(17(20)21)10-15(19)22-4-2/h5-9,12,14,16,18H,3-4,10-11H2,1-2H3/t12?,14?,16-/m0/s1
InChIKeyIRLDKLSYEWHVJJ-PXCJXSSVSA-N
MW309.36 g/mol
LogP2.39
Rot. Bonds9

About ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate

ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate (PubChem CID 56958833) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate
PubChem CID56958833
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate
SMILESCCOC(=O)CC([C@H](c1ccccc1)C(CC)CO)[N+](=O)[O-]
InChIInChI=1S/C16H23NO5/c1-3-12(11-18)16(13-8-6-5-7-9-13)14(17(20)21)10-15(19)22-4-2/h5-9,12,14,16,18H,3-4,10-11H2,1-2H3/t12?,14?,16-/m0/s1
InChIKeyIRLDKLSYEWHVJJ-PXCJXSSVSA-N
XLogP2.39
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.39
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

7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
CID 69457422
5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
CID 71354440
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (2E,4S,5R)-2-benzylidene-4,6-dinitro-5-phenylhexanoate
CID 102231153
2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate
CID 545685
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3R)-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-4-methylpentanoate
CID 102303294
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate?
The IUPAC name of ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate (CID 56958833) is ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate.
What is the SMILES notation for ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate?
The canonical SMILES for ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate is CCOC(=O)CC([C@H](c1ccccc1)C(CC)CO)[N+](=O)[O-].
What is the InChIKey of ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate?
The InChIKey is IRLDKLSYEWHVJJ-PXCJXSSVSA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-12(11-18)16(13-8-6-5-7-9-13)14(17(20)21)10-15(19)22-4-2/h5-9,12,14,16,18H,3-4,10-11H2,1-2H3/t12?,14?,16-/m0/s1.
What are the key properties of ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate?
ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate has a molecular weight of 309.36 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-(hydroxymethyl)-3-nitro-4-phenylheptanoate is sourced from PubChem (CID 56958833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).