methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate

C13H17NO4 — CID 129363626

IUPACmethyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](C)[C@H](Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-10(8-13(15)18-2)12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyUBMWXEWYNQKISE-PWSUYJOCSA-N
MW251.28 g/mol
LogP2.07
Rot. Bonds6

About methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate

methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate (PubChem CID 129363626) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
PubChem CID129363626
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](C)[C@H](Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H17NO4/c1-10(8-13(15)18-2)12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyUBMWXEWYNQKISE-PWSUYJOCSA-N
XLogP2.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl 3-benzyl-5-methyl-4-methylidenehexanoate
CID 157247703
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
3-oxo-3-(1-phenylpropan-2-yloxy)propanoate
CID 22273752
methyl 3-(benzylamino)butanoate
CID 13416927
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl 3-(benzylamino)-4-methylpentanoate
CID 11333802
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate?
The IUPAC name of methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate (CID 129363626) is methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate.
What is the SMILES notation for methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate?
The canonical SMILES for methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate is COC(=O)C[C@@H](C)[C@H](Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate?
The InChIKey is UBMWXEWYNQKISE-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10(8-13(15)18-2)12(14(16)17)9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate?
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate has a molecular weight of 251.28 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate is sourced from PubChem (CID 129363626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).