methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate

C19H22FNO2 — CID 60612566

IUPACmethyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H22FNO2/c1-15(19(22)23-2)12-21(13-16-6-4-3-5-7-16)14-17-8-10-18(20)11-9-17/h3-11,15H,12-14H2,1-2H3
InChIKeyKIKFXUJEJHRUAK-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.64
Rot. Bonds7

About methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate

methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate (PubChem CID 60612566) has the molecular formula C19H22FNO2 and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
PubChem CID60612566
Molecular FormulaC19H22FNO2
Molecular Weight315.39 g/mol
Exact Mass315.16
IUPAC Namemethyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H22FNO2/c1-15(19(22)23-2)12-21(13-16-6-4-3-5-7-16)14-17-8-10-18(20)11-9-17/h3-11,15H,12-14H2,1-2H3
InChIKeyKIKFXUJEJHRUAK-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-(dibenzylamino)-2-(4-fluorophenyl)propanoate
CID 162417339
methyl 3-[benzyl(hydroxy)amino]-2-methylpropanoate
CID 13358917
methyl 3-[benzyl-[3-(carbamoylamino)-3-oxopropyl]amino]-2-methylpropanoate
CID 51107101
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methyl 2-[(dibenzylamino)methyl]but-3-enoate
CID 10924921
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
methyl (2R)-3-[benzyl-[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-2-methylpropanoate
CID 94819168
3-[(dibenzylamino)methyl]-4-methoxy-4-oxobutanoic acid
CID 139720772
methyl (2S)-3-[benzyl-[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl]amino]-2-methylpropanoate
CID 94822704
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate (CID 60612566) is methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate is COC(=O)C(C)CN(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate?
The InChIKey is KIKFXUJEJHRUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2/c1-15(19(22)23-2)12-21(13-16-6-4-3-5-7-16)14-17-8-10-18(20)11-9-17/h3-11,15H,12-14H2,1-2H3.
What are the key properties of methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate?
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate has a molecular weight of 315.39 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate is sourced from PubChem (CID 60612566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).