chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid

C46H61Cl3N2O12 — CID 157353908

IUPACchloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid
SMILESCC(=O)C[C@H](C(=O)O)C(C)C.CC(=O)C[C@H](C(=O)OCOC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.CN(C(=O)OCCl)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H30ClNO6.C15H17Cl2NO3.C8H14O3/c1-15(2)17(13-16(3)26)21(28)30-14-31-22(29)25(4)23(12-8-7-11-20(23)27)18-9-5-6-10-19(18)24;1-18(14(20)21-10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17;1-5(2)7(8(10)11)4-6(3)9/h5-6,9-10,15,17H,7-8,11-14H2,1-4H3;2-3,6-7H,4-5,8-10H2,1H3;5,7H,4H2,1-3H3,(H,10,11)/t17-,23+;15-;7-/m010/s1
InChIKeyBHVVFFXHYXMFDG-ZPCRRNOJSA-N
MW940.35 g/mol
LogP9.76
Rot. Bonds15

About chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid

chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid (PubChem CID 157353908) has the molecular formula C46H61Cl3N2O12 and a molecular weight of 940.35 g/mol. Its IUPAC name is chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid.

Molecular Properties

Compound Namechloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid
PubChem CID157353908
Molecular FormulaC46H61Cl3N2O12
Molecular Weight940.35 g/mol
Exact Mass938.33
IUPAC Namechloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid
SMILESCC(=O)C[C@H](C(=O)O)C(C)C.CC(=O)C[C@H](C(=O)OCOC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.CN(C(=O)OCCl)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H30ClNO6.C15H17Cl2NO3.C8H14O3/c1-15(2)17(13-16(3)26)21(28)30-14-31-22(29)25(4)23(12-8-7-11-20(23)27)18-9-5-6-10-19(18)24;1-18(14(20)21-10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17;1-5(2)7(8(10)11)4-6(3)9/h5-6,9-10,15,17H,7-8,11-14H2,1-4H3;2-3,6-7H,4-5,8-10H2,1H3;5,7H,4H2,1-3H3,(H,10,11)/t17-,23+;15-;7-/m010/s1
InChIKeyBHVVFFXHYXMFDG-ZPCRRNOJSA-N
XLogP9.76
TPSA190.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.35
LogP ≤ 59.76
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'}

Analyze chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
The IUPAC name of chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid (CID 157353908) is chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid.
What is the SMILES notation for chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
The canonical SMILES for chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid is CC(=O)C[C@H](C(=O)O)C(C)C.CC(=O)C[C@H](C(=O)OCOC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.CN(C(=O)OCCl)[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
The InChIKey is BHVVFFXHYXMFDG-ZPCRRNOJSA-N. The full InChI is InChI=1S/C23H30ClNO6.C15H17Cl2NO3.C8H14O3/c1-15(2)17(13-16(3)26)21(28)30-14-31-22(29)25(4)23(12-8-7-11-20(23)27)18-9-5-6-10-19(18)24;1-18(14(20)21-10-16)15(9-5-4-8-13(15)19)11-6-2-3-7-12(11)17;1-5(2)7(8(10)11)4-6(3)9/h5-6,9-10,15,17H,7-8,11-14H2,1-4H3;2-3,6-7H,4-5,8-10H2,1H3;5,7H,4H2,1-3H3,(H,10,11)/t17-,23+;15-;7-/m010/s1.
What are the key properties of chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid?
chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid has a molecular weight of 940.35 g/mol, XLogP of 9.76, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-4-oxo-2-propan-2-ylpentanoate;(2S)-4-oxo-2-propan-2-ylpentanoic acid is sourced from PubChem (CID 157353908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).