cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate

C18H24BrNO6 — CID 126685674

IUPACcis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(O)CC(c2ccc(Br)cc2)C[C@](O)(C(=O)OCC)C1N
InChIInChI=1S/C18H24BrNO6/c1-3-25-15(21)17(23)9-12(11-5-7-13(19)8-6-11)10-18(24,14(17)20)16(22)26-4-2/h5-8,12,14,23-24H,3-4,9-10,20H2,1-2H3/t12?,14?,17-,18+
InChIKeyWRLDAEVZMGDKLO-UUFPMBILSA-N
MW430.30 g/mol
LogP1.24
Rot. Bonds5

About cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate

cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate (PubChem CID 126685674) has the molecular formula C18H24BrNO6 and a molecular weight of 430.30 g/mol. Its IUPAC name is cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate
PubChem CID126685674
Molecular FormulaC18H24BrNO6
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC Namecis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(O)CC(c2ccc(Br)cc2)C[C@](O)(C(=O)OCC)C1N
InChIInChI=1S/C18H24BrNO6/c1-3-25-15(21)17(23)9-12(11-5-7-13(19)8-6-11)10-18(24,14(17)20)16(22)26-4-2/h5-8,12,14,23-24H,3-4,9-10,20H2,1-2H3/t12?,14?,17-,18+
InChIKeyWRLDAEVZMGDKLO-UUFPMBILSA-N
XLogP1.24
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate?
The IUPAC name of cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate (CID 126685674) is cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate.
What is the SMILES notation for cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate?
The canonical SMILES for cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate is CCOC(=O)[C@]1(O)CC(c2ccc(Br)cc2)C[C@](O)(C(=O)OCC)C1N.
What is the InChIKey of cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate?
The InChIKey is WRLDAEVZMGDKLO-UUFPMBILSA-N. The full InChI is InChI=1S/C18H24BrNO6/c1-3-25-15(21)17(23)9-12(11-5-7-13(19)8-6-11)10-18(24,14(17)20)16(22)26-4-2/h5-8,12,14,23-24H,3-4,9-10,20H2,1-2H3/t12?,14?,17-,18+.
What are the key properties of cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate?
cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate has a molecular weight of 430.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (1R,3S)-2-amino-5-(4-bromophenyl)-1,3-dihydroxycyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 126685674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).