4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid

C17H15NO6 — CID 70183021

IUPAC4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
SMILESO=C(CNC(=O)OCc1ccccc1)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO6/c19-15(24-14-8-6-13(7-9-14)16(20)21)10-18-17(22)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,22)(H,20,21)
InChIKeyYNXJGUHDZDFTFR-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.22
Rot. Bonds6

About 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid

4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid (PubChem CID 70183021) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
PubChem CID70183021
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
SMILESO=C(CNC(=O)OCc1ccccc1)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO6/c19-15(24-14-8-6-13(7-9-14)16(20)21)10-18-17(22)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,22)(H,20,21)
InChIKeyYNXJGUHDZDFTFR-UHFFFAOYSA-N
XLogP2.22
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
[4-[methoxysulfonyloxy(dimethyl)-λ4-sulfanyl]phenyl] 2-(phenylmethoxycarbonylamino)acetate
CID 139882997
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
cyanomethyl 2-(phenylmethoxycarbonylamino)acetate
CID 17936
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
methyl 2-[[2-[[2-[[2-(phenylmethoxycarbonylamino)ethanethioyl]amino]ethanethioyl]amino]ethanethioyl]amino]acetate
CID 102434309
2H-pyran-6-yl 2-(phenylmethoxycarbonylamino)acetate
CID 91218425
4-phenylmethoxybenzoic acid
CID 68896574
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202

Frequently Asked Questions

What is the IUPAC name of 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid?
The IUPAC name of 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid (CID 70183021) is 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid.
What is the SMILES notation for 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid?
The canonical SMILES for 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid is O=C(CNC(=O)OCc1ccccc1)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid?
The InChIKey is YNXJGUHDZDFTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c19-15(24-14-8-6-13(7-9-14)16(20)21)10-18-17(22)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,22)(H,20,21).
What are the key properties of 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid?
4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid has a molecular weight of 329.31 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid is sourced from PubChem (CID 70183021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).