methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate

C20H27ClN2O5 — CID 154983796

IUPACmethyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C
InChIInChI=1S/C20H27ClN2O5/c1-13(2)17(18(25)27-4)22-28-19(26)23(3)20(12-8-7-11-16(20)24)14-9-5-6-10-15(14)21/h5-6,9-10,13,17,22H,7-8,11-12H2,1-4H3/t17-,20-/m0/s1
InChIKeyUSTMFUJXQNVNJJ-PXNSSMCTSA-N
MW410.90 g/mol
LogP3.45
Rot. Bonds6

About methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate

methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate (PubChem CID 154983796) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate
PubChem CID154983796
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Namemethyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C
InChIInChI=1S/C20H27ClN2O5/c1-13(2)17(18(25)27-4)22-28-19(26)23(3)20(12-8-7-11-16(20)24)14-9-5-6-10-15(14)21/h5-6,9-10,13,17,22H,7-8,11-12H2,1-4H3/t17-,20-/m0/s1
InChIKeyUSTMFUJXQNVNJJ-PXNSSMCTSA-N
XLogP3.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate
CID 154983798
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
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(ethylamino)-3-methylbutanoate;hydrochloride
CID 162717070
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(propylamino)butanoate;hydrochloride
CID 153445540
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 155297367
[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S,3R)-2-(dimethylamino)-3-methylpentanoate
CID 153445532
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-2-acetamidopropanoate
CID 146651319
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamido-3-methylpentanoate
CID 146200836
[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl (2S)-3-methyl-2-(2-oxopropyl)pentanoate
CID 161142693
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
CID 55761597

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate (CID 154983796) is methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate is COC(=O)[C@@H](NOC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate?
The InChIKey is USTMFUJXQNVNJJ-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-13(2)17(18(25)27-4)22-28-19(26)23(3)20(12-8-7-11-16(20)24)14-9-5-6-10-15(14)21/h5-6,9-10,13,17,22H,7-8,11-12H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate?
methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate has a molecular weight of 410.90 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate is sourced from PubChem (CID 154983796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).