methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate

C9H17N2O3- — CID 163778747

IUPACmethyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN(N)[O-])CC1
InChIInChI=1S/C9H17N2O3/c1-14-9(12)8-4-2-7(3-5-8)6-11(10)13/h7-8H,2-6,10H2,1H3/q-1
InChIKeyHCBTWBISPROTQX-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.64
Rot. Bonds3

About methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate (PubChem CID 163778747) has the molecular formula C9H17N2O3- and a molecular weight of 201.25 g/mol. Its IUPAC name is methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate
PubChem CID163778747
Molecular FormulaC9H17N2O3-
Molecular Weight201.25 g/mol
Exact Mass201.12
IUPAC Namemethyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CN(N)[O-])CC1
InChIInChI=1S/C9H17N2O3/c1-14-9(12)8-4-2-7(3-5-8)6-11(10)13/h7-8H,2-6,10H2,1H3/q-1
InChIKeyHCBTWBISPROTQX-UHFFFAOYSA-N
XLogP0.64
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
methyl 4-(nitrosomethyl)cyclohexane-1-carboxylate
CID 123916725
ethane;methyl 4-[[acetyl(formyl)amino]methyl]cyclohexane-1-carboxylate;propane
CID 144656186
methyl 4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexane-1-carboxylate
CID 69299084
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
methyl 4-[4-(methoxymethyl)cyclohexyl]cyclohexane-1-carboxylate
CID 70500440
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 175944864

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate (CID 163778747) is methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CN(N)[O-])CC1.
What is the InChIKey of methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is HCBTWBISPROTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O3/c1-14-9(12)8-4-2-7(3-5-8)6-11(10)13/h7-8H,2-6,10H2,1H3/q-1.
What are the key properties of methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 201.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[amino(oxido)amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 163778747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).