1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate

C16H20BrNO5 — CID 144616481

IUPAC1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCOC(=O)C1(N)CC(C(=O)OC)C1c1cc(Br)ccc1OC
InChIInChI=1S/C16H20BrNO5/c1-4-23-15(20)16(18)8-11(14(19)22-3)13(16)10-7-9(17)5-6-12(10)21-2/h5-7,11,13H,4,8,18H2,1-3H3
InChIKeyMNUNXNSNOIAAAY-UHFFFAOYSA-N
MW386.24 g/mol
LogP1.99
Rot. Bonds5

About 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate

1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 144616481) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID144616481
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCOC(=O)C1(N)CC(C(=O)OC)C1c1cc(Br)ccc1OC
InChIInChI=1S/C16H20BrNO5/c1-4-23-15(20)16(18)8-11(14(19)22-3)13(16)10-7-9(17)5-6-12(10)21-2/h5-7,11,13H,4,8,18H2,1-3H3
InChIKeyMNUNXNSNOIAAAY-UHFFFAOYSA-N
XLogP1.99
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate with MolForge

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Related Compounds

ethyl 1-amino-2-(2-methoxyphenyl)cyclopropane-1-carboxylate
CID 82363625
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CID 1068410
ethyl (4S)-4-(5-bromo-2-methoxyphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31474020
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611
ethyl 3-(5-bromo-2-methoxyphenyl)oxetane-3-carboxylate
CID 116875798
1-[2-(5-bromo-2-methoxyphenyl)cyclopropyl]ethanone
CID 43141135
2-O-ethyl 1-O-methyl 7-bromo-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 15171948
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
CID 118435868
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate (CID 144616481) is 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate is CCOC(=O)C1(N)CC(C(=O)OC)C1c1cc(Br)ccc1OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is MNUNXNSNOIAAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-4-23-15(20)16(18)8-11(14(19)22-3)13(16)10-7-9(17)5-6-12(10)21-2/h5-7,11,13H,4,8,18H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 386.24 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 1-amino-2-(5-bromo-2-methoxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 144616481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).