3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid

C13H14FNO3 — CID 55049064

IUPAC3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H14FNO3/c14-10-3-1-2-9(6-10)8-15(11-4-5-11)12(16)7-13(17)18/h1-3,6,11H,4-5,7-8H2,(H,17,18)
InChIKeyXYXDDMLWMMAYCX-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.79
Rot. Bonds5

About 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid

3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid (PubChem CID 55049064) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
PubChem CID55049064
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H14FNO3/c14-10-3-1-2-9(6-10)8-15(11-4-5-11)12(16)7-13(17)18/h1-3,6,11H,4-5,7-8H2,(H,17,18)
InChIKeyXYXDDMLWMMAYCX-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-oxobutanamide
CID 54876800
2-[2-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 115580461
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111536551
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119715339
N-cyclopropyl-3-(ethylamino)-N-[(3-fluorophenyl)methyl]butanamide
CID 62838324
3-(tert-butylamino)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]propanamide
CID 60938458
(E)-4-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 54875274
2-(4-aminophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]acetamide;hydrochloride
CID 119715337
N-cyclopropyl-3-(3-fluorophenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 78851901
N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119715351
N-cyclopropyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119284923

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid (CID 55049064) is 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)N(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is XYXDDMLWMMAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-10-3-1-2-9(6-10)8-15(11-4-5-11)12(16)7-13(17)18/h1-3,6,11H,4-5,7-8H2,(H,17,18).
What are the key properties of 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid?
3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 251.26 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 55049064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).