methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate

C14H16FNO5 — CID 24867817

IUPACmethyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
SMILESCOC(=O)N[C@@H](c1cccc(F)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H16FNO5/c1-8(17)11(13(18)20-2)12(16-14(19)21-3)9-5-4-6-10(15)7-9/h4-7,11-12H,1-3H3,(H,16,19)/t11?,12-/m0/s1
InChIKeyLZGGLURDQKUITM-KIYNQFGBSA-N
MW297.28 g/mol
LogP1.60
Rot. Bonds5

About methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate

methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate (PubChem CID 24867817) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
PubChem CID24867817
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate
SMILESCOC(=O)N[C@@H](c1cccc(F)c1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H16FNO5/c1-8(17)11(13(18)20-2)12(16-14(19)21-3)9-5-4-6-10(15)7-9/h4-7,11-12H,1-3H3,(H,16,19)/t11?,12-/m0/s1
InChIKeyLZGGLURDQKUITM-KIYNQFGBSA-N
XLogP1.60
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate (CID 24867817) is methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate is COC(=O)N[C@@H](c1cccc(F)c1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
The InChIKey is LZGGLURDQKUITM-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-8(17)11(13(18)20-2)12(16-14(19)21-3)9-5-4-6-10(15)7-9/h4-7,11-12H,1-3H3,(H,16,19)/t11?,12-/m0/s1.
What are the key properties of methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate?
methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate has a molecular weight of 297.28 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(3-fluorophenyl)-(methoxycarbonylamino)methyl]-3-oxobutanoate is sourced from PubChem (CID 24867817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).