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

C22H29ClN2O6 — CID 139320597

IUPAC1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)OC(C)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H29ClN2O6/c1-15(26)24-14-8-12-20(28)30-16(2)31-21(29)25(3)22(13-7-6-11-19(22)27)17-9-4-5-10-18(17)23/h4-5,9-10,16H,6-8,11-14H2,1-3H3,(H,24,26)/t16?,22-/m0/s1
InChIKeyQCSKZFAWKBIAHC-XLDIYJRPSA-N
MW452.94 g/mol
LogP3.55
Rot. Bonds8

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

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate (PubChem CID 139320597) has the molecular formula C22H29ClN2O6 and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
PubChem CID139320597
Molecular FormulaC22H29ClN2O6
Molecular Weight452.94 g/mol
Exact Mass452.17
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
SMILESCC(=O)NCCCC(=O)OC(C)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H29ClN2O6/c1-15(26)24-14-8-12-20(28)30-16(2)31-21(29)25(3)22(13-7-6-11-19(22)27)17-9-4-5-10-18(17)23/h4-5,9-10,16H,6-8,11-14H2,1-3H3,(H,24,26)/t16?,22-/m0/s1
InChIKeyQCSKZFAWKBIAHC-XLDIYJRPSA-N
XLogP3.55
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamidoacetate
CID 139320624
2-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 146651315
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
CID 146200836
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 139320477
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate
CID 159952655
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfonyl]acetate
CID 139320585
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate
CID 139320476
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
benzoic acid;1-chloroethyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate;1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl benzoate;methane
CID 161312996
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 4-oxopentanoate
CID 158267948

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate (CID 139320597) is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate is CC(=O)NCCCC(=O)OC(C)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
The InChIKey is QCSKZFAWKBIAHC-XLDIYJRPSA-N. The full InChI is InChI=1S/C22H29ClN2O6/c1-15(26)24-14-8-12-20(28)30-16(2)31-21(29)25(3)22(13-7-6-11-19(22)27)17-9-4-5-10-18(17)23/h4-5,9-10,16H,6-8,11-14H2,1-3H3,(H,24,26)/t16?,22-/m0/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate?
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate has a molecular weight of 452.94 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate is sourced from PubChem (CID 139320597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).