methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate

C14H17FN2O3 — CID 116675861

IUPACmethyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)C(C)C1CNC1
InChIInChI=1S/C14H17FN2O3/c1-8(9-6-16-7-9)13(18)17-12-5-10(15)3-4-11(12)14(19)20-2/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyIMKDDHOILNHDJJ-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.41
Rot. Bonds4

About methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate

methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate (PubChem CID 116675861) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate
PubChem CID116675861
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)C(C)C1CNC1
InChIInChI=1S/C14H17FN2O3/c1-8(9-6-16-7-9)13(18)17-12-5-10(15)3-4-11(12)14(19)20-2/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyIMKDDHOILNHDJJ-UHFFFAOYSA-N
XLogP1.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 63715623
2-(azetidin-3-yl)-N-(2-fluoro-5-methoxyphenyl)propanamide
CID 116678455
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
2-(azetidin-3-yl)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 116674736
N-(5-acetamido-2-fluorophenyl)-2-(azetidin-3-yl)propanamide
CID 116675124
2-(azetidin-3-yl)-N-[2,4-di(propan-2-yl)phenyl]propanamide
CID 116675423
2-(azetidin-3-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 116674418
methyl 4-fluoro-2-[(2-morpholin-2-ylacetyl)amino]benzoate
CID 66428476
methyl 4-fluoro-2-[(4-iodobenzoyl)amino]benzoate
CID 60787444
2-[(5-fluoro-2-methoxycarbonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941976
N-(5-acetamido-2-methoxyphenyl)-2-(azetidin-3-yl)propanamide
CID 116675530

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate (CID 116675861) is methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NC(=O)C(C)C1CNC1.
What is the InChIKey of methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate?
The InChIKey is IMKDDHOILNHDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8(9-6-16-7-9)13(18)17-12-5-10(15)3-4-11(12)14(19)20-2/h3-5,8-9,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate?
methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate has a molecular weight of 280.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azetidin-3-yl)propanoylamino]-4-fluorobenzoate is sourced from PubChem (CID 116675861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).