propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate

C12H14ClNO5 — CID 102269821

IUPACpropan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC(=O)OC(C)C
InChIInChI=1S/C12H14ClNO5/c1-6(2)18-12(16)19-11(15)7-4-8(13)9(14)5-10(7)17-3/h4-6H,14H2,1-3H3
InChIKeyHZZYCZWUABBLGT-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.63
Rot. Bonds3

About propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate

propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 102269821) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID102269821
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Namepropan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC(=O)OC(C)C
InChIInChI=1S/C12H14ClNO5/c1-6(2)18-12(16)19-11(15)7-4-8(13)9(14)5-10(7)17-3/h4-6H,14H2,1-3H3
InChIKeyHZZYCZWUABBLGT-UHFFFAOYSA-N
XLogP2.63
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate
CID 119809764
(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 16578310
4-amino-5-chloro-2-methoxy-N-propan-2-ylbenzamide
CID 70318142
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 18091015
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414191
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414207
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 42901253
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343393
4-amino-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzamide
CID 119744569

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate (CID 102269821) is propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OC(=O)OC(C)C.
What is the InChIKey of propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is HZZYCZWUABBLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-6(2)18-12(16)19-11(15)7-4-8(13)9(14)5-10(7)17-3/h4-6H,14H2,1-3H3.
What are the key properties of propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate?
propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 287.70 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 102269821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).