1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate

C23H30ClNO7S — CID 139320476

IUPAC1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate
SMILESCC(OC(=O)CS(=O)CC1(C)COC1)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H30ClNO7S/c1-16(31-20(27)12-33(29)15-22(2)13-30-14-22)32-21(28)25(3)23(11-7-6-10-19(23)26)17-8-4-5-9-18(17)24/h4-5,8-9,16H,6-7,10-15H2,1-3H3/t16?,23-,33?/m0/s1
InChIKeyGWCREQZCKQHLMU-KATMJXFCSA-N
MW500.01 g/mol
LogP3.42
Rot. Bonds8

About 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate (PubChem CID 139320476) has the molecular formula C23H30ClNO7S and a molecular weight of 500.01 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate
PubChem CID139320476
Molecular FormulaC23H30ClNO7S
Molecular Weight500.01 g/mol
Exact Mass499.14
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate
SMILESCC(OC(=O)CS(=O)CC1(C)COC1)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H30ClNO7S/c1-16(31-20(27)12-33(29)15-22(2)13-30-14-22)32-21(28)25(3)23(11-7-6-10-19(23)26)17-8-4-5-9-18(17)24/h4-5,8-9,16H,6-7,10-15H2,1-3H3/t16?,23-,33?/m0/s1
InChIKeyGWCREQZCKQHLMU-KATMJXFCSA-N
XLogP3.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.01
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfonyl]acetate
CID 139320585
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamidoacetate
CID 139320624
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-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 4-acetamidobutanoate
CID 139320597
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
CID 146200836
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
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate
CID 146192424
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxypropyl 4-oxopentanoate
CID 159952655
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
CID 55761597
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
[[(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 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate (CID 139320476) is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate is CC(OC(=O)CS(=O)CC1(C)COC1)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate?
The InChIKey is GWCREQZCKQHLMU-KATMJXFCSA-N. The full InChI is InChI=1S/C23H30ClNO7S/c1-16(31-20(27)12-33(29)15-22(2)13-30-14-22)32-21(28)25(3)23(11-7-6-10-19(23)26)17-8-4-5-9-18(17)24/h4-5,8-9,16H,6-7,10-15H2,1-3H3/t16?,23-,33?/m0/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate?
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate has a molecular weight of 500.01 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-[(3-methyloxetan-3-yl)methylsulfinyl]acetate is sourced from PubChem (CID 139320476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).