2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate

C22H29ClN2O6 — CID 146651315

IUPAC2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)OCCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H29ClN2O6/c1-16(26)24-13-7-11-20(28)30-14-15-31-21(29)25(2)22(12-6-5-10-19(22)27)17-8-3-4-9-18(17)23/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyOLLTXUFCNRHVMK-QFIPXVFZSA-N
MW452.94 g/mol
LogP3.21
Rot. Bonds9

About 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate

2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate (PubChem CID 146651315) has the molecular formula C22H29ClN2O6 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate.

Molecular Properties

Compound Name2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
PubChem CID146651315
Molecular FormulaC22H29ClN2O6
Molecular Weight452.94 g/mol
Exact Mass452.17
IUPAC Name2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)OCCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H29ClN2O6/c1-16(26)24-13-7-11-20(28)30-14-15-31-21(29)25(2)22(12-6-5-10-19(22)27)17-8-3-4-9-18(17)23/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyOLLTXUFCNRHVMK-QFIPXVFZSA-N
XLogP3.21
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
The IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate (CID 146651315) is 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate.
What is the SMILES notation for 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
The canonical SMILES for 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate is CC(=O)NCCCC(=O)OCCOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
The InChIKey is OLLTXUFCNRHVMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29ClN2O6/c1-16(26)24-13-7-11-20(28)30-14-15-31-21(29)25(2)22(12-6-5-10-19(22)27)17-8-3-4-9-18(17)23/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,24,26)/t22-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate has a molecular weight of 452.94 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate is sourced from PubChem (CID 146651315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).