[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate

C14H18FNO3 — CID 129299960

IUPAC[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate
SMILES[H]/N=C/[C@@H](F)C[C@H](O)COC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H18FNO3/c1-9-3-10(2)5-11(4-9)14(18)19-8-13(17)6-12(15)7-16/h3-5,7,12-13,16-17H,6,8H2,1-2H3/b16-7+/t12-,13-/m0/s1
InChIKeyBCCRHTNJUXNWPQ-WPJXSRQUSA-N
MW267.30 g/mol
LogP2.20
Rot. Bonds6

About [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate

[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate (PubChem CID 129299960) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate
PubChem CID129299960
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate
SMILES[H]/N=C/[C@@H](F)C[C@H](O)COC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C14H18FNO3/c1-9-3-10(2)5-11(4-9)14(18)19-8-13(17)6-12(15)7-16/h3-5,7,12-13,16-17H,6,8H2,1-2H3/b16-7+/t12-,13-/m0/s1
InChIKeyBCCRHTNJUXNWPQ-WPJXSRQUSA-N
XLogP2.20
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate
CID 129299723
4-bromo-2-fluorobutan-1-imine;3,5-dimethylbenzoic acid;methyl 3,5-dimethylbenzoate
CID 144573226
[(2R,4S)-2-bromo-4-fluoro-5-iminopentyl] 2,4-dichlorobenzoate
CID 129299939
2-(2-methylpropoxy)ethyl 3,5-dimethylbenzoate
CID 140608661
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
propan-2-yl 3,5-dimethylbenzenecarboperoxoate
CID 173265568
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate
CID 137433242
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
5-(2-methylpropoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 91210060

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate?
The IUPAC name of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate (CID 129299960) is [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate?
The canonical SMILES for [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate is [H]/N=C/[C@@H](F)C[C@H](O)COC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate?
The InChIKey is BCCRHTNJUXNWPQ-WPJXSRQUSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-3-10(2)5-11(4-9)14(18)19-8-13(17)6-12(15)7-16/h3-5,7,12-13,16-17H,6,8H2,1-2H3/b16-7+/t12-,13-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate?
[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate has a molecular weight of 267.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 129299960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).