2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid

C16H14FNO4 — CID 125458336

IUPAC2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C16H14FNO4/c17-14-9-13(7-6-12(14)8-15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,18,21)(H,19,20)
InChIKeyRROQFBLAIJDJFI-UHFFFAOYSA-N
MW303.29 g/mol
LogP3.20
Rot. Bonds5

About 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid

2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid (PubChem CID 125458336) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
PubChem CID125458336
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C16H14FNO4/c17-14-9-13(7-6-12(14)8-15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,18,21)(H,19,20)
InChIKeyRROQFBLAIJDJFI-UHFFFAOYSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid
CID 122109601
benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate
CID 22714564
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
2-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]acetic acid
CID 107338260
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-(5-fluoro-2-hydroxyphenyl)carbamate
CID 139616374
benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
CID 126483784

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid (CID 125458336) is 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)OCc2ccccc2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid?
The InChIKey is RROQFBLAIJDJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c17-14-9-13(7-6-12(14)8-15(19)20)18-16(21)22-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,18,21)(H,19,20).
What are the key properties of 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid?
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid has a molecular weight of 303.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid is sourced from PubChem (CID 125458336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).