methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate

C13H16FNO2 — CID 106509500

IUPACmethyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate
SMILESCOC(=O)C(CN)(c1cccc(F)c1)C1CC1
InChIInChI=1S/C13H16FNO2/c1-17-12(16)13(8-15,9-5-6-9)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8,15H2,1H3
InChIKeyPLNNUBPKFOCIKP-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.61
Rot. Bonds4

About methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate

methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate (PubChem CID 106509500) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate
PubChem CID106509500
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate
SMILESCOC(=O)C(CN)(c1cccc(F)c1)C1CC1
InChIInChI=1S/C13H16FNO2/c1-17-12(16)13(8-15,9-5-6-9)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8,15H2,1H3
InChIKeyPLNNUBPKFOCIKP-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-2-cyclopropyl-2-(3-fluorophenyl)acetate
CID 66593115
methyl 3-amino-2-cyclobutyl-2-phenylpropanoate
CID 106489211
methyl (2R)-2-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 129395594
3-amino-2-cyclopropyl-2-(3-methylphenyl)propanoic acid
CID 106490812
methyl 2-amino-3-(3-fluorophenyl)-2,3-dimethylbutanoate
CID 115043081
methyl 2-(3-fluorophenyl)-2-hydrazinylpropanoate
CID 146310495
ethyl 2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 106490266
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
2-cyclopropyl-2-(3-fluorophenyl)propanoic acid
CID 83834060
methyl 2-amino-3-fluoro-2-(3-fluorophenyl)butanoate
CID 105486320
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate?
The IUPAC name of methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate (CID 106509500) is methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate is COC(=O)C(CN)(c1cccc(F)c1)C1CC1.
What is the InChIKey of methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate?
The InChIKey is PLNNUBPKFOCIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-12(16)13(8-15,9-5-6-9)10-3-2-4-11(14)7-10/h2-4,7,9H,5-6,8,15H2,1H3.
What are the key properties of methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate?
methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate has a molecular weight of 237.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-cyclopropyl-2-(3-fluorophenyl)propanoate is sourced from PubChem (CID 106509500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).