[4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate

C13H12N2O6 — CID 90975778

IUPAC[4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESNCC(=O)c1ccc(OC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C13H12N2O6/c14-7-10(16)8-1-3-9(4-2-8)20-13(19)21-15-11(17)5-6-12(15)18/h1-6,17-18H,7,14H2
InChIKeyMZLQCZUWVUABLC-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.67
Rot. Bonds4

About [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate

[4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate (PubChem CID 90975778) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate.

Molecular Properties

Compound Name[4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate
PubChem CID90975778
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name[4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate
SMILESNCC(=O)c1ccc(OC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C13H12N2O6/c14-7-10(16)8-1-3-9(4-2-8)20-13(19)21-15-11(17)5-6-12(15)18/h1-6,17-18H,7,14H2
InChIKeyMZLQCZUWVUABLC-UHFFFAOYSA-N
XLogP0.67
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-hydroxyphenyl)ethanone;dihydrochloride
CID 131675810
2-[4-(2-aminoacetyl)phenoxy]acetic acid
CID 14536945
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate
CID 90710397
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
[6-(2-aminoacetyl)phenanthren-3-yl] acetate
CID 170860274
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54472893
2-amino-1-(4-pyrimidin-2-yloxyphenyl)ethanone
CID 170860743
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
ethyl [4-(2-iodoacetyl)phenyl] carbonate
CID 89348035
2-amino-1-[4-(azetidin-3-yloxy)phenyl]ethanone
CID 170861053

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate?
The IUPAC name of [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate (CID 90975778) is [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate.
What is the SMILES notation for [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate?
The canonical SMILES for [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate is NCC(=O)c1ccc(OC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate?
The InChIKey is MZLQCZUWVUABLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c14-7-10(16)8-1-3-9(4-2-8)20-13(19)21-15-11(17)5-6-12(15)18/h1-6,17-18H,7,14H2.
What are the key properties of [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate?
[4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate has a molecular weight of 292.25 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoacetyl)phenyl] (2,5-dihydroxypyrrol-1-yl) carbonate is sourced from PubChem (CID 90975778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).