methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate

C14H25N3O8S — CID 146363009

IUPACmethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COS(=O)(=O)ON(C(N)=O)C1CCC(C(N)=O)CC1
InChIInChI=1S/C14H25N3O8S/c1-14(2,12(19)23-3)8-24-26(21,22)25-17(13(16)20)10-6-4-9(5-7-10)11(15)18/h9-10H,4-8H2,1-3H3,(H2,15,18)(H2,16,20)
InChIKeyHWXNXSQZDYDCCC-UHFFFAOYSA-N
MW395.43 g/mol
LogP-0.20
Rot. Bonds8

About methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate

methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate (PubChem CID 146363009) has the molecular formula C14H25N3O8S and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate
PubChem CID146363009
Molecular FormulaC14H25N3O8S
Molecular Weight395.43 g/mol
Exact Mass395.14
IUPAC Namemethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COS(=O)(=O)ON(C(N)=O)C1CCC(C(N)=O)CC1
InChIInChI=1S/C14H25N3O8S/c1-14(2,12(19)23-3)8-24-26(21,22)25-17(13(16)20)10-6-4-9(5-7-10)11(15)18/h9-10H,4-8H2,1-3H3,(H2,15,18)(H2,16,20)
InChIKeyHWXNXSQZDYDCCC-UHFFFAOYSA-N
XLogP-0.20
TPSA168.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate
CID 137436596
methyl 3-[(2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl)oxysulfonyloxy]-2,2-dimethylpropanoate
CID 154606546
cyclopropanecarboxamide;propanamide
CID 174752815
bicyclo[2.2.1]heptane;methyl 2,2-dimethylbutanoate;methyl N,N-dimethylsulfamate
CID 90930205
methyl 3-[(4-ethylcyclohexyl)-methylamino]-2,2-dimethylpropanoate
CID 79621216
methyl 3-[2-(aminomethyl)cyclopentyl]oxy-2,2-dimethylpropanoate
CID 106940181
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
methyl 3-[(3-aminocyclopentanecarbonyl)amino]-2,2-dimethylpropanoate
CID 119789350
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
2-[(4-carbamoylcyclohexyl)amino]-2-methylbutanoic acid
CID 114991643
4-propanoylcyclohexane-1-carboxamide
CID 118218321
methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfonyloxy)cyclohexyl]oxypropanoate
CID 126611132

Frequently Asked Questions

What is the IUPAC name of methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate (CID 146363009) is methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)COS(=O)(=O)ON(C(N)=O)C1CCC(C(N)=O)CC1.
What is the InChIKey of methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate?
The InChIKey is HWXNXSQZDYDCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O8S/c1-14(2,12(19)23-3)8-24-26(21,22)25-17(13(16)20)10-6-4-9(5-7-10)11(15)18/h9-10H,4-8H2,1-3H3,(H2,15,18)(H2,16,20).
What are the key properties of methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate?
methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate has a molecular weight of 395.43 g/mol, XLogP of -0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 146363009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).