1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate

C8H14FNO4 — CID 174653453

IUPAC1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate
SMILESCCCC(N)(C(=O)OC)C(=O)OCF
InChIInChI=1S/C8H14FNO4/c1-3-4-8(10,6(11)13-2)7(12)14-5-9/h3-5,10H2,1-2H3
InChIKeyMCKNDHAMHAIELC-UHFFFAOYSA-N
MW207.20 g/mol
LogP0.13
Rot. Bonds5

About 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate

1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate (PubChem CID 174653453) has the molecular formula C8H14FNO4 and a molecular weight of 207.20 g/mol. Its IUPAC name is 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate.

Molecular Properties

Compound Name1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate
PubChem CID174653453
Molecular FormulaC8H14FNO4
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Name1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate
SMILESCCCC(N)(C(=O)OC)C(=O)OCF
InChIInChI=1S/C8H14FNO4/c1-3-4-8(10,6(11)13-2)7(12)14-5-9/h3-5,10H2,1-2H3
InChIKeyMCKNDHAMHAIELC-UHFFFAOYSA-N
XLogP0.13
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-2-ethylpentanoate
CID 88885307
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
CID 57166150
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
azane;methyl 2-amino-2-hydroxytetradecanoate
CID 174591191
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198
methyl 2-(ethylamino)-2-propylpentanoate
CID 60787868
methyl 2-(hydroxyamino)-2-methylpentanoate
CID 131859710

Frequently Asked Questions

What is the IUPAC name of 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate?
The IUPAC name of 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate (CID 174653453) is 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate.
What is the SMILES notation for 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate?
The canonical SMILES for 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate is CCCC(N)(C(=O)OC)C(=O)OCF.
What is the InChIKey of 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate?
The InChIKey is MCKNDHAMHAIELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO4/c1-3-4-8(10,6(11)13-2)7(12)14-5-9/h3-5,10H2,1-2H3.
What are the key properties of 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate?
1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate has a molecular weight of 207.20 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(fluoromethyl) 3-O-methyl 2-amino-2-propylpropanedioate is sourced from PubChem (CID 174653453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).