methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate

C9H13NO4 — CID 174471264

IUPACmethyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(O)C1=C=O
InChIInChI=1S/C9H13NO4/c1-14-8(13)9(10)4-2-3-7(12)6(9)5-11/h7,12H,2-4,10H2,1H3
InChIKeyJPBXHXQDDCCFGE-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.84
Rot. Bonds1

About methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate

methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate (PubChem CID 174471264) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate
PubChem CID174471264
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCCC(O)C1=C=O
InChIInChI=1S/C9H13NO4/c1-14-8(13)9(10)4-2-3-7(12)6(9)5-11/h7,12H,2-4,10H2,1H3
InChIKeyJPBXHXQDDCCFGE-UHFFFAOYSA-N
XLogP-0.84
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate (CID 174471264) is methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate is COC(=O)C1(N)CCCC(O)C1=C=O.
What is the InChIKey of methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate?
The InChIKey is JPBXHXQDDCCFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-14-8(13)9(10)4-2-3-7(12)6(9)5-11/h7,12H,2-4,10H2,1H3.
What are the key properties of methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate?
methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 174471264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).