(2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate

C54H61Cl3N2O12 — CID 161399565

IUPAC(2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate
SMILESCC(=O)C[C@@H](Cc1ccccc1)C(=O)O.CC(=O)C[C@@H](Cc1ccccc1)C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CN(C(=O)OCCl)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C27H30ClNO6.C15H17Cl2NO3.C12H14O3/c1-19(30)16-21(17-20-10-4-3-5-11-20)25(32)34-18-35-26(33)29(2)27(15-9-8-14-24(27)31)22-12-6-7-13-23(22)28;1-18(14(20)21-10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17;1-9(13)7-11(12(14)15)8-10-5-3-2-4-6-10/h3-7,10-13,21H,8-9,14-18H2,1-2H3;2-3,6-7H,4-5,8-10H2,1H3;2-6,11H,7-8H2,1H3,(H,14,15)/t21-,27-;15-;11-/m000/s1
InChIKeyVUBBUJMPXYPKQH-MVNMIGIFSA-N
MW1036.44 g/mol
LogP10.94
Rot. Bonds17

About (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate

(2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate (PubChem CID 161399565) has the molecular formula C54H61Cl3N2O12 and a molecular weight of 1036.44 g/mol. Its IUPAC name is (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate.

Molecular Properties

Compound Name(2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate
PubChem CID161399565
Molecular FormulaC54H61Cl3N2O12
Molecular Weight1036.44 g/mol
Exact Mass1034.33
IUPAC Name(2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate
SMILESCC(=O)C[C@@H](Cc1ccccc1)C(=O)O.CC(=O)C[C@@H](Cc1ccccc1)C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CN(C(=O)OCCl)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C27H30ClNO6.C15H17Cl2NO3.C12H14O3/c1-19(30)16-21(17-20-10-4-3-5-11-20)25(32)34-18-35-26(33)29(2)27(15-9-8-14-24(27)31)22-12-6-7-13-23(22)28;1-18(14(20)21-10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17;1-9(13)7-11(12(14)15)8-10-5-3-2-4-6-10/h3-7,10-13,21H,8-9,14-18H2,1-2H3;2-3,6-7H,4-5,8-10H2,1H3;2-6,11H,7-8H2,1H3,(H,14,15)/t21-,27-;15-;11-/m000/s1
InChIKeyVUBBUJMPXYPKQH-MVNMIGIFSA-N
XLogP10.94
TPSA190.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.44
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate?
The IUPAC name of (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate (CID 161399565) is (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate.
What is the SMILES notation for (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate?
The canonical SMILES for (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate is CC(=O)C[C@@H](Cc1ccccc1)C(=O)O.CC(=O)C[C@@H](Cc1ccccc1)C(=O)OCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.CN(C(=O)OCCl)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate?
The InChIKey is VUBBUJMPXYPKQH-MVNMIGIFSA-N. The full InChI is InChI=1S/C27H30ClNO6.C15H17Cl2NO3.C12H14O3/c1-19(30)16-21(17-20-10-4-3-5-11-20)25(32)34-18-35-26(33)29(2)27(15-9-8-14-24(27)31)22-12-6-7-13-23(22)28;1-18(14(20)21-10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17;1-9(13)7-11(12(14)15)8-10-5-3-2-4-6-10/h3-7,10-13,21H,8-9,14-18H2,1-2H3;2-3,6-7H,4-5,8-10H2,1H3;2-6,11H,7-8H2,1H3,(H,14,15)/t21-,27-;15-;11-/m000/s1.
What are the key properties of (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate?
(2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate has a molecular weight of 1036.44 g/mol, XLogP of 10.94, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-oxopentanoic acid;chloromethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2R)-2-benzyl-4-oxopentanoate is sourced from PubChem (CID 161399565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).