methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate

C14H18FNO2 — CID 24805467

IUPACmethyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-10(2)8-13(14(17)18-3)16-9-11-4-6-12(15)7-5-11/h4-7,9-10,13H,8H2,1-3H3/b16-9+/t13-/m0/s1
InChIKeyRKSFPKMNMWYALC-WFSQQTBHSA-N
MW251.30 g/mol
LogP2.83
Rot. Bonds5

About methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate

methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate (PubChem CID 24805467) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate
PubChem CID24805467
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C/c1ccc(F)cc1
InChIInChI=1S/C14H18FNO2/c1-10(2)8-13(14(17)18-3)16-9-11-4-6-12(15)7-5-11/h4-7,9-10,13H,8H2,1-3H3/b16-9+/t13-/m0/s1
InChIKeyRKSFPKMNMWYALC-WFSQQTBHSA-N
XLogP2.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-{[(E)-phenylmethylidene]amino}propanoate
CID 583372
Methyl [(phenylmethylidene)amino]acetate
CID 4169153
l-Alanine, N-(phenylmethylene)-, methyl ester
CID 1478228
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
CID 118714913
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
Methyl (E)-N-[(p-fluorophenyl)methylene]glycinate
CID 11275592
Methyl 2-[[4-(trifluoromethyl)phenyl]methylideneamino]propanoate
CID 13240769
Diethyl 2-[(2-fluorophenyl)methylideneamino]propanedioate
CID 135078350
methylethyl (3E)-2-methyl-4-phenyl-3-azabut-3-enoate
CID 4209985
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate (CID 24805467) is methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)/N=C/c1ccc(F)cc1.
What is the InChIKey of methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate?
The InChIKey is RKSFPKMNMWYALC-WFSQQTBHSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10(2)8-13(14(17)18-3)16-9-11-4-6-12(15)7-5-11/h4-7,9-10,13H,8H2,1-3H3/b16-9+/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate?
methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate has a molecular weight of 251.30 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-fluorophenyl)methylideneamino]-4-methylpentanoate is sourced from PubChem (CID 24805467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).