methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate

C13H17NO2 — CID 115031368

IUPACmethyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C1(N)CC1
InChIInChI=1S/C13H17NO2/c1-16-12(15)7-6-10-4-2-3-5-11(10)13(14)8-9-13/h2-5H,6-9,14H2,1H3
InChIKeyDABPGBNWCPKQDH-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.74
Rot. Bonds4

About methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate

methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate (PubChem CID 115031368) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate
PubChem CID115031368
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate
SMILESCOC(=O)CCc1ccccc1C1(N)CC1
InChIInChI=1S/C13H17NO2/c1-16-12(15)7-6-10-4-2-3-5-11(10)13(14)8-9-13/h2-5H,6-9,14H2,1H3
InChIKeyDABPGBNWCPKQDH-UHFFFAOYSA-N
XLogP1.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate?
The IUPAC name of methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate (CID 115031368) is methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate is COC(=O)CCc1ccccc1C1(N)CC1.
What is the InChIKey of methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate?
The InChIKey is DABPGBNWCPKQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-12(15)7-6-10-4-2-3-5-11(10)13(14)8-9-13/h2-5H,6-9,14H2,1H3.
What are the key properties of methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate?
methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate has a molecular weight of 219.28 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-aminocyclopropyl)phenyl]propanoate is sourced from PubChem (CID 115031368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).