methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate

C8H13NO3 — CID 78358035

IUPACmethyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate
SMILESCOC(=O)C(N)C1=CCOCC1
InChIInChI=1S/C8H13NO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h2,7H,3-5,9H2,1H3
InChIKeyKESGBJWJJIVEJP-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.17
Rot. Bonds2

About methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate

methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate (PubChem CID 78358035) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate
PubChem CID78358035
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate
SMILESCOC(=O)C(N)C1=CCOCC1
InChIInChI=1S/C8H13NO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h2,7H,3-5,9H2,1H3
InChIKeyKESGBJWJJIVEJP-UHFFFAOYSA-N
XLogP-0.17
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 15946559
CID 15946559
CID 143191925
CID 143191925
CID 15225174
CID 15225174
CID 98114048
CID 98114048
CID 98114049
CID 98114049
CID 114438007
CID 114438007
CID 129938374
CID 129938374
CID 163191496
CID 163191496
CID 163191751
CID 163191751

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate?
The IUPAC name of methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate (CID 78358035) is methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate.
What is the SMILES notation for methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate?
The canonical SMILES for methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate is COC(=O)C(N)C1=CCOCC1.
What is the InChIKey of methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate?
The InChIKey is KESGBJWJJIVEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-11-8(10)7(9)6-2-4-12-5-3-6/h2,7H,3-5,9H2,1H3.
What are the key properties of methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate?
methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate has a molecular weight of 171.20 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(3,6-dihydro-2H-pyran-4-yl)acetate is sourced from PubChem (CID 78358035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).