2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid

C16H13ClFNO4 — CID 22309299

IUPAC2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(Cl)c(F)c1)OCc1ccccc1
InChIInChI=1S/C16H13ClFNO4/c17-12-7-6-11(8-13(12)18)14(15(20)21)19-16(22)23-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21)
InChIKeyGUGWVRPKFNCOAT-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.53
Rot. Bonds5

About 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid

2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 22309299) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID22309299
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(NC(C(=O)O)c1ccc(Cl)c(F)c1)OCc1ccccc1
InChIInChI=1S/C16H13ClFNO4/c17-12-7-6-11(8-13(12)18)14(15(20)21)19-16(22)23-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21)
InChIKeyGUGWVRPKFNCOAT-UHFFFAOYSA-N
XLogP3.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
2-(2,3-difluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103663648
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
2-(4-chloro-3-fluorophenyl)-2-(2-ethylbutanoylamino)acetic acid
CID 120606652
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104980095
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid (CID 22309299) is 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid is O=C(NC(C(=O)O)c1ccc(Cl)c(F)c1)OCc1ccccc1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is GUGWVRPKFNCOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c17-12-7-6-11(8-13(12)18)14(15(20)21)19-16(22)23-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,19,22)(H,20,21).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid?
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 337.73 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 22309299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).