1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate

C16H18FNO5 — CID 69408770

IUPAC1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate
SMILESC=CCOC(=O)C(C(C)=O)[C@](N)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-4-8-23-14(20)13(10(2)19)16(18,15(21)22-3)11-6-5-7-12(17)9-11/h4-7,9,13H,1,8,18H2,2-3H3/t13?,16-/m0/s1
InChIKeyUXBFWIBFSWRIMG-VYIIXAMBSA-N
MW323.32 g/mol
LogP1.09
Rot. Bonds7

About 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate

1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate (PubChem CID 69408770) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate
PubChem CID69408770
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate
SMILESC=CCOC(=O)C(C(C)=O)[C@](N)(C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C16H18FNO5/c1-4-8-23-14(20)13(10(2)19)16(18,15(21)22-3)11-6-5-7-12(17)9-11/h4-7,9,13H,1,8,18H2,2-3H3/t13?,16-/m0/s1
InChIKeyUXBFWIBFSWRIMG-VYIIXAMBSA-N
XLogP1.09
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-fluoro-2-(3-fluorophenyl)butanoate
CID 105486320
methyl (2R)-2-(3-fluorophenyl)-2-hydroxypent-4-enoate
CID 23656504
methyl 2-(3-fluorophenyl)-2-hydrazinylpropanoate
CID 146310495
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
methyl 2-amino-2-cyclopropyl-2-(3-fluorophenyl)acetate
CID 66593115
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
methyl 2-(ethylamino)-2-(3-fluorophenyl)propanoate
CID 60788040
diethyl 2-[1-(3-fluorophenyl)-1-hydroxyethyl]propanedioate
CID 62395295
2-(3-fluorophenyl)pent-4-en-2-amine
CID 130059150
methyl (2R)-2-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 129395594
methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate
CID 106509500
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate?
The IUPAC name of 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate (CID 69408770) is 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate?
The canonical SMILES for 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate is C=CCOC(=O)C(C(C)=O)[C@](N)(C(=O)OC)c1cccc(F)c1.
What is the InChIKey of 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate?
The InChIKey is UXBFWIBFSWRIMG-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-4-8-23-14(20)13(10(2)19)16(18,15(21)22-3)11-6-5-7-12(17)9-11/h4-7,9,13H,1,8,18H2,2-3H3/t13?,16-/m0/s1.
What are the key properties of 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate?
1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate has a molecular weight of 323.32 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-prop-2-enyl (2R)-3-acetyl-2-amino-2-(3-fluorophenyl)butanedioate is sourced from PubChem (CID 69408770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).