2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid

C12H13NO6 — CID 86217606

IUPAC2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
SMILESCC(=O)Oc1ccc(COC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H13NO6/c1-8(14)19-10-4-2-9(3-5-10)7-18-12(17)13-6-11(15)16/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyGYMYPIGBICBJCA-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.92
Rot. Bonds5

About 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid

2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid (PubChem CID 86217606) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
PubChem CID86217606
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
SMILESCC(=O)Oc1ccc(COC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H13NO6/c1-8(14)19-10-4-2-9(3-5-10)7-18-12(17)13-6-11(15)16/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyGYMYPIGBICBJCA-UHFFFAOYSA-N
XLogP0.92
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.92
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

2-[(4-ethylphenyl)methoxycarbonylamino]acetic acid
CID 95452896
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 123520978
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
CID 154606053
4-[2-(phenylmethoxycarbonylamino)acetyl]oxybenzoic acid
CID 70183021
[4-(1-hydroxyethenoxy)phenyl]methyl acetate
CID 59935011
benzyl 4-acetyloxybenzoate
CID 734064
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
2-[4-(acetyloxymethyl)phenyl]acetic acid
CID 15224349
4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid
CID 155107269
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid (CID 86217606) is 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid is CC(=O)Oc1ccc(COC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid?
The InChIKey is GYMYPIGBICBJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-8(14)19-10-4-2-9(3-5-10)7-18-12(17)13-6-11(15)16/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid?
2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid has a molecular weight of 267.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid is sourced from PubChem (CID 86217606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).