bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate

C30H38Br2N2O10 — CID 139091162

IUPACbis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate
SMILESCOC(=O)[C@@]1([NH3+])CC[C@@H](c2ccc(Br)cc2)C1.COC(=O)[C@@]1([NH3+])CC[C@@H](c2ccc(Br)cc2)C1.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/2C13H16BrNO2.C4H6O6/c2*1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9;5-1(3(7)8)2(6)4(9)10/h2*2-5,10H,6-8,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*10-,13-;1-,2-/m111/s1
InChIKeyVCHIPQQZLIDYGY-SFUIIGHESA-N
MW746.45 g/mol
LogP-1.05
Rot. Bonds7

About bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate

bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 139091162) has the molecular formula C30H38Br2N2O10 and a molecular weight of 746.45 g/mol. Its IUPAC name is bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate
PubChem CID139091162
Molecular FormulaC30H38Br2N2O10
Molecular Weight746.45 g/mol
Exact Mass744.09
IUPAC Namebis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate
SMILESCOC(=O)[C@@]1([NH3+])CC[C@@H](c2ccc(Br)cc2)C1.COC(=O)[C@@]1([NH3+])CC[C@@H](c2ccc(Br)cc2)C1.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/2C13H16BrNO2.C4H6O6/c2*1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9;5-1(3(7)8)2(6)4(9)10/h2*2-5,10H,6-8,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*10-,13-;1-,2-/m111/s1
InChIKeyVCHIPQQZLIDYGY-SFUIIGHESA-N
XLogP-1.05
TPSA228.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.45
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate (CID 139091162) is bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate is COC(=O)[C@@]1([NH3+])CC[C@@H](c2ccc(Br)cc2)C1.COC(=O)[C@@]1([NH3+])CC[C@@H](c2ccc(Br)cc2)C1.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].
What is the InChIKey of bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is VCHIPQQZLIDYGY-SFUIIGHESA-N. The full InChI is InChI=1S/2C13H16BrNO2.C4H6O6/c2*1-17-12(16)13(15)7-6-10(8-13)9-2-4-11(14)5-3-9;5-1(3(7)8)2(6)4(9)10/h2*2-5,10H,6-8,15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*10-,13-;1-,2-/m111/s1.
What are the key properties of bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate?
bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 746.45 g/mol, XLogP of -1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R,3R)-3-(4-bromophenyl)-1-methoxycarbonylcyclopentyl]azanium);(2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 139091162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).