ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate

C15H22FNO2 — CID 11521850

IUPACethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)NCc1ccccc1
InChIInChI=1S/C15H22FNO2/c1-4-19-14(18)13(10-15(2,3)16)17-11-12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3/t13-/m0/s1
InChIKeyMAKIPDJFUACDFI-ZDUSSCGKSA-N
MW267.34 g/mol
LogP2.85
Rot. Bonds7

About ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate

ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate (PubChem CID 11521850) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate
PubChem CID11521850
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Nameethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)NCc1ccccc1
InChIInChI=1S/C15H22FNO2/c1-4-19-14(18)13(10-15(2,3)16)17-11-12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3/t13-/m0/s1
InChIKeyMAKIPDJFUACDFI-ZDUSSCGKSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate (CID 11521850) is ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate is CCOC(=O)[C@H](CC(C)(C)F)NCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate?
The InChIKey is MAKIPDJFUACDFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-4-19-14(18)13(10-15(2,3)16)17-11-12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate?
ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate has a molecular weight of 267.34 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(benzylamino)-4-fluoro-4-methylpentanoate is sourced from PubChem (CID 11521850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).