1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate

C23H31ClN2O6 — CID 152595035

IUPAC1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OC(C)OC(=O)NC[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C
InChIInChI=1S/C23H31ClN2O6/c1-14(2)20(26-15(3)27)21(29)31-16(4)32-22(30)25-13-23(12-8-7-11-19(23)28)17-9-5-6-10-18(17)24/h5-6,9-10,14,16,20H,7-8,11-13H2,1-4H3,(H,25,30)(H,26,27)/t16?,20-,23-/m0/s1
InChIKeyYWGYKUCFUWJAES-JNPFFFAESA-N
MW466.96 g/mol
LogP3.50
Rot. Bonds8

About 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate

1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate (PubChem CID 152595035) has the molecular formula C23H31ClN2O6 and a molecular weight of 466.96 g/mol. Its IUPAC name is 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate.

Molecular Properties

Compound Name1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate
PubChem CID152595035
Molecular FormulaC23H31ClN2O6
Molecular Weight466.96 g/mol
Exact Mass466.19
IUPAC Name1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate
SMILESCC(=O)N[C@H](C(=O)OC(C)OC(=O)NC[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C
InChIInChI=1S/C23H31ClN2O6/c1-14(2)20(26-15(3)27)21(29)31-16(4)32-22(30)25-13-23(12-8-7-11-19(23)28)17-9-5-6-10-18(17)24/h5-6,9-10,14,16,20H,7-8,11-13H2,1-4H3,(H,25,30)(H,26,27)/t16?,20-,23-/m0/s1
InChIKeyYWGYKUCFUWJAES-JNPFFFAESA-N
XLogP3.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(propanoylamino)acetate
CID 151246928
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl 2-(2-methylpropanoylamino)acetate
CID 151732696
methyl N-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methyl]carbamate
CID 142619997
2-amino-N-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methyl]acetamide
CID 155671583
[1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamic acid
CID 155683006
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
CID 146200836
2-(chloroamino)-N-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methyl]acetamide
CID 155755176
[4-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylamino]-4-oxobutyl]azanium chloride
CID 155671578
[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxymethyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 152729596
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]acetamide
CID 91753398
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamidoacetate
CID 139320624
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 155297367

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate?
The IUPAC name of 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate (CID 152595035) is 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate.
What is the SMILES notation for 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate?
The canonical SMILES for 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate is CC(=O)N[C@H](C(=O)OC(C)OC(=O)NC[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.
What is the InChIKey of 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate?
The InChIKey is YWGYKUCFUWJAES-JNPFFFAESA-N. The full InChI is InChI=1S/C23H31ClN2O6/c1-14(2)20(26-15(3)27)21(29)31-16(4)32-22(30)25-13-23(12-8-7-11-19(23)28)17-9-5-6-10-18(17)24/h5-6,9-10,14,16,20H,7-8,11-13H2,1-4H3,(H,25,30)(H,26,27)/t16?,20-,23-/m0/s1.
What are the key properties of 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate?
1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate has a molecular weight of 466.96 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]methylcarbamoyloxy]ethyl (2S)-2-acetamido-3-methylbutanoate is sourced from PubChem (CID 152595035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).