bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid

C34H41Cl2N4O8- — CID 157236414

IUPACbis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESN[C@@]1(c2ccccc2Cl)CCCCC1=O.N[C@@]1(c2ccccc2Cl)CCCCC1=O.O=C1CC[C@@H](C(=O)O)N1.O=C1CC[C@@H](C(=O)[O-])N1
InChIInChI=1S/2C12H14ClNO.2C5H7NO3/c2*13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15;2*7-4-2-1-3(6-4)5(8)9/h2*1-2,5-6H,3-4,7-8,14H2;2*3H,1-2H2,(H,6,7)(H,8,9)/p-1/t2*12-;2*3-/m1100/s1
InChIKeyAURNWILHVBBCIZ-OIDVUCJTSA-M
MW704.63 g/mol
LogP2.64
Rot. Bonds4

About bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid

bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 157236414) has the molecular formula C34H41Cl2N4O8- and a molecular weight of 704.63 g/mol. Its IUPAC name is bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namebis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid
PubChem CID157236414
Molecular FormulaC34H41Cl2N4O8-
Molecular Weight704.63 g/mol
Exact Mass703.23
IUPAC Namebis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid
SMILESN[C@@]1(c2ccccc2Cl)CCCCC1=O.N[C@@]1(c2ccccc2Cl)CCCCC1=O.O=C1CC[C@@H](C(=O)O)N1.O=C1CC[C@@H](C(=O)[O-])N1
InChIInChI=1S/2C12H14ClNO.2C5H7NO3/c2*13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15;2*7-4-2-1-3(6-4)5(8)9/h2*1-2,5-6H,3-4,7-8,14H2;2*3H,1-2H2,(H,6,7)(H,8,9)/p-1/t2*12-;2*3-/m1100/s1
InChIKeyAURNWILHVBBCIZ-OIDVUCJTSA-M
XLogP2.64
TPSA221.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.63
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 157236414) is bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid is N[C@@]1(c2ccccc2Cl)CCCCC1=O.N[C@@]1(c2ccccc2Cl)CCCCC1=O.O=C1CC[C@@H](C(=O)O)N1.O=C1CC[C@@H](C(=O)[O-])N1.
What is the InChIKey of bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is AURNWILHVBBCIZ-OIDVUCJTSA-M. The full InChI is InChI=1S/2C12H14ClNO.2C5H7NO3/c2*13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15;2*7-4-2-1-3(6-4)5(8)9/h2*1-2,5-6H,3-4,7-8,14H2;2*3H,1-2H2,(H,6,7)(H,8,9)/p-1/t2*12-;2*3-/m1100/s1.
What are the key properties of bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid?
bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 704.63 g/mol, XLogP of 2.64, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-2-amino-2-(2-chlorophenyl)cyclohexan-1-one);(2S)-5-oxopyrrolidine-2-carboxylate;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157236414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).