methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate

C9H16NO3P — CID 90891468

IUPACmethyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate
SMILESCOC(=O)C(NP)=C1CCCC(O)C1
InChIInChI=1S/C9H16NO3P/c1-13-9(12)8(10-14)6-3-2-4-7(11)5-6/h7,10-11H,2-5,14H2,1H3
InChIKeyGRFZWCHNKFDGNK-UHFFFAOYSA-N
MW217.20 g/mol
LogP0.73
Rot. Bonds2

About methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate

methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate (PubChem CID 90891468) has the molecular formula C9H16NO3P and a molecular weight of 217.20 g/mol. Its IUPAC name is methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate
PubChem CID90891468
Molecular FormulaC9H16NO3P
Molecular Weight217.20 g/mol
Exact Mass217.09
IUPAC Namemethyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate
SMILESCOC(=O)C(NP)=C1CCCC(O)C1
InChIInChI=1S/C9H16NO3P/c1-13-9(12)8(10-14)6-3-2-4-7(11)5-6/h7,10-11H,2-5,14H2,1H3
InChIKeyGRFZWCHNKFDGNK-UHFFFAOYSA-N
XLogP0.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate?
The IUPAC name of methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate (CID 90891468) is methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate.
What is the SMILES notation for methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate?
The canonical SMILES for methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate is COC(=O)C(NP)=C1CCCC(O)C1.
What is the InChIKey of methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate?
The InChIKey is GRFZWCHNKFDGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3P/c1-13-9(12)8(10-14)6-3-2-4-7(11)5-6/h7,10-11H,2-5,14H2,1H3.
What are the key properties of methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate?
methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate has a molecular weight of 217.20 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxycyclohexylidene)-2-(phosphanylamino)acetate is sourced from PubChem (CID 90891468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).