(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate

C24H27Cl3N2O8 — CID 154648218

IUPAC(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate
SMILESCCC(=O)c1cc(OC(=O)OCC(Cl)(Cl)Cl)ccc1N.CCOC(=O)Oc1ccc(N)c(C(=O)CC)c1
InChIInChI=1S/C12H12Cl3NO4.C12H15NO4/c1-2-10(17)8-5-7(3-4-9(8)16)20-11(18)19-6-12(13,14)15;1-3-11(14)9-7-8(5-6-10(9)13)17-12(15)16-4-2/h3-5H,2,6,16H2,1H3;5-7H,3-4,13H2,1-2H3
InChIKeyHONRMRMPYPNSFE-UHFFFAOYSA-N
MW577.85 g/mol
LogP6.14
Rot. Bonds8

About (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate

(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate (PubChem CID 154648218) has the molecular formula C24H27Cl3N2O8 and a molecular weight of 577.85 g/mol. Its IUPAC name is (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate
PubChem CID154648218
Molecular FormulaC24H27Cl3N2O8
Molecular Weight577.85 g/mol
Exact Mass576.08
IUPAC Name(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate
SMILESCCC(=O)c1cc(OC(=O)OCC(Cl)(Cl)Cl)ccc1N.CCOC(=O)Oc1ccc(N)c(C(=O)CC)c1
InChIInChI=1S/C12H12Cl3NO4.C12H15NO4/c1-2-10(17)8-5-7(3-4-9(8)16)20-11(18)19-6-12(13,14)15;1-3-11(14)9-7-8(5-6-10(9)13)17-12(15)16-4-2/h3-5H,2,6,16H2,1H3;5-7H,3-4,13H2,1-2H3
InChIKeyHONRMRMPYPNSFE-UHFFFAOYSA-N
XLogP6.14
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-amino-3-propanoylphenyl) propanoate
CID 54010386
[5-oxo-5-[3-(2,2,2-trichloroethoxycarbonyloxy)phenyl]pentyl] (3-propanoylphenyl) carbonate
CID 155005576
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
1-(2-amino-4-bromo-5-methylphenyl)propan-1-one
CID 165442529
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893
ethyl [4-(2-iodoacetyl)phenyl] carbonate
CID 89348035
1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
[4-(4-chlorophenoxy)phenyl] ethyl carbonate
CID 146594129
1-(2-amino-5-bromo-4-ethoxyphenyl)propan-1-one
CID 175263990
2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
CID 159920940

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate?
The IUPAC name of (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate (CID 154648218) is (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate?
The canonical SMILES for (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate is CCC(=O)c1cc(OC(=O)OCC(Cl)(Cl)Cl)ccc1N.CCOC(=O)Oc1ccc(N)c(C(=O)CC)c1.
What is the InChIKey of (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate?
The InChIKey is HONRMRMPYPNSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO4.C12H15NO4/c1-2-10(17)8-5-7(3-4-9(8)16)20-11(18)19-6-12(13,14)15;1-3-11(14)9-7-8(5-6-10(9)13)17-12(15)16-4-2/h3-5H,2,6,16H2,1H3;5-7H,3-4,13H2,1-2H3.
What are the key properties of (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate?
(4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate has a molecular weight of 577.85 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-propanoylphenyl) ethyl carbonate;(4-amino-3-propanoylphenyl) 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 154648218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).