[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium

C20H23FNO5+ — CID 142193292

IUPAC[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium
SMILESCC(C)OC(Cc1ccc(COC(=O)[NH2+]c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22FNO5/c1-13(2)27-18(19(23)24)11-14-3-5-15(6-4-14)12-26-20(25)22-17-9-7-16(21)8-10-17/h3-10,13,18H,11-12H2,1-2H3,(H,22,25)(H,23,24)/p+1
InChIKeyHJYOOCJVEWKHHB-UHFFFAOYSA-O
MW376.40 g/mol
LogP2.78
Rot. Bonds8

About [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium

[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium (PubChem CID 142193292) has the molecular formula C20H23FNO5+ and a molecular weight of 376.40 g/mol. Its IUPAC name is [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium.

Molecular Properties

Compound Name[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium
PubChem CID142193292
Molecular FormulaC20H23FNO5+
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium
SMILESCC(C)OC(Cc1ccc(COC(=O)[NH2+]c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22FNO5/c1-13(2)27-18(19(23)24)11-14-3-5-15(6-4-14)12-26-20(25)22-17-9-7-16(21)8-10-17/h3-10,13,18H,11-12H2,1-2H3,(H,22,25)(H,23,24)/p+1
InChIKeyHJYOOCJVEWKHHB-UHFFFAOYSA-O
XLogP2.78
TPSA89.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl acetate
CID 14793785
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
(4-fluorophenyl)methyl (2R)-2-aminopropanoate
CID 94254370
[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium
CID 146815681
3-[4-[2-(phenylmethoxyamino)prop-1-enoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 91413963
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
3-[3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000529
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571

Frequently Asked Questions

What is the IUPAC name of [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium?
The IUPAC name of [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium (CID 142193292) is [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium.
What is the SMILES notation for [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium?
The canonical SMILES for [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium is CC(C)OC(Cc1ccc(COC(=O)[NH2+]c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium?
The InChIKey is HJYOOCJVEWKHHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FNO5/c1-13(2)27-18(19(23)24)11-14-3-5-15(6-4-14)12-26-20(25)22-17-9-7-16(21)8-10-17/h3-10,13,18H,11-12H2,1-2H3,(H,22,25)(H,23,24)/p+1.
What are the key properties of [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium?
[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium has a molecular weight of 376.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium is sourced from PubChem (CID 142193292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).