methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate

C18H18FNO4 — CID 40881969

IUPACmethyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO4/c1-12(24-16-9-7-15(19)8-10-16)17(21)20-11-13-3-5-14(6-4-13)18(22)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyFGOVPRBTCFTRIQ-LBPRGKRZSA-N
MW331.34 g/mol
LogP2.70
Rot. Bonds6

About methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate

methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate (PubChem CID 40881969) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
PubChem CID40881969
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namemethyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@H](C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18FNO4/c1-12(24-16-9-7-15(19)8-10-16)17(21)20-11-13-3-5-14(6-4-13)18(22)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyFGOVPRBTCFTRIQ-LBPRGKRZSA-N
XLogP2.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 46420429
N-[[4-(ethoxymethyl)phenyl]methyl]-2-(4-fluorophenoxy)propanamide
CID 46447315
(2R)-2-(4-fluorophenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 1083198
methyl 5-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]-2-methoxybenzoate
CID 51537459
methyl 4-[2-(4-fluorophenoxy)propanoylamino]benzoate
CID 2934711
2-(4-fluorophenoxy)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 43042680
(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenoxy)propanamide
CID 92675443
(2S)-2-(4-fluorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31591923
methyl 4-[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 24511118
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032
2-(3-acetylphenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 51235146
2-(4-fluorophenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 56919529

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate (CID 40881969) is methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@H](C)Oc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate?
The InChIKey is FGOVPRBTCFTRIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-12(24-16-9-7-15(19)8-10-16)17(21)20-11-13-3-5-14(6-4-13)18(22)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate?
methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate has a molecular weight of 331.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate is sourced from PubChem (CID 40881969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).