cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate

C20H28BrNO5 — CID 99788832

IUPACcis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate
SMILESCCO[C@@H]1C[C@@](NC(=O)CCc2ccc(OC)c(Br)c2)(C(=O)OC)C1(C)C
InChIInChI=1S/C20H28BrNO5/c1-6-27-16-12-20(18(24)26-5,19(16,2)3)22-17(23)10-8-13-7-9-15(25-4)14(21)11-13/h7,9,11,16H,6,8,10,12H2,1-5H3,(H,22,23)/t16-,20-/m1/s1
InChIKeyUEEAOXMDUZVZHW-OXQOHEQNSA-N
MW442.35 g/mol
LogP3.25
Rot. Bonds8

About cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate

cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 99788832) has the molecular formula C20H28BrNO5 and a molecular weight of 442.35 g/mol. Its IUPAC name is cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID99788832
Molecular FormulaC20H28BrNO5
Molecular Weight442.35 g/mol
Exact Mass441.12
IUPAC Namecis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate
SMILESCCO[C@@H]1C[C@@](NC(=O)CCc2ccc(OC)c(Br)c2)(C(=O)OC)C1(C)C
InChIInChI=1S/C20H28BrNO5/c1-6-27-16-12-20(18(24)26-5,19(16,2)3)22-17(23)10-8-13-7-9-15(25-4)14(21)11-13/h7,9,11,16H,6,8,10,12H2,1-5H3,(H,22,23)/t16-,20-/m1/s1
InChIKeyUEEAOXMDUZVZHW-OXQOHEQNSA-N
XLogP3.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 99788836
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
3-(3-bromo-4-methoxyphenyl)-N-(4-methylcyclohexyl)propanamide
CID 46567913
(3S)-3-[3-(3-bromo-4-methoxyphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 125136907
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
3-(3-bromo-4-methoxyphenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 46568198
3-(3-bromo-4-methoxyphenyl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 65315523
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
3-(3-bromo-4-methoxyphenyl)-N-(1-propylpiperidin-4-yl)propanamide
CID 55570273
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
N-[2-(aminomethyl)cyclopentyl]-3-(3-bromo-4-methoxyphenyl)propanamide
CID 119601994

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate (CID 99788832) is cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate is CCO[C@@H]1C[C@@](NC(=O)CCc2ccc(OC)c(Br)c2)(C(=O)OC)C1(C)C.
What is the InChIKey of cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is UEEAOXMDUZVZHW-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H28BrNO5/c1-6-27-16-12-20(18(24)26-5,19(16,2)3)22-17(23)10-8-13-7-9-15(25-4)14(21)11-13/h7,9,11,16H,6,8,10,12H2,1-5H3,(H,22,23)/t16-,20-/m1/s1.
What are the key properties of cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate?
cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 442.35 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 99788832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).