cyclobutyl 3-anilinopropanoate

C13H17NO2 — CID 62217585

IUPACcyclobutyl 3-anilinopropanoate
SMILESO=C(CCNc1ccccc1)OC1CCC1
InChIInChI=1S/C13H17NO2/c15-13(16-12-7-4-8-12)9-10-14-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2
InChIKeyTWTSWQSSHLAYIQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.58
Rot. Bonds5

About cyclobutyl 3-anilinopropanoate

cyclobutyl 3-anilinopropanoate (PubChem CID 62217585) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is cyclobutyl 3-anilinopropanoate.

Molecular Properties

Compound Namecyclobutyl 3-anilinopropanoate
PubChem CID62217585
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namecyclobutyl 3-anilinopropanoate
SMILESO=C(CCNc1ccccc1)OC1CCC1
InChIInChI=1S/C13H17NO2/c15-13(16-12-7-4-8-12)9-10-14-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2
InChIKeyTWTSWQSSHLAYIQ-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-anilinopropanoate?
The IUPAC name of cyclobutyl 3-anilinopropanoate (CID 62217585) is cyclobutyl 3-anilinopropanoate.
What is the SMILES notation for cyclobutyl 3-anilinopropanoate?
The canonical SMILES for cyclobutyl 3-anilinopropanoate is O=C(CCNc1ccccc1)OC1CCC1.
What is the InChIKey of cyclobutyl 3-anilinopropanoate?
The InChIKey is TWTSWQSSHLAYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16-12-7-4-8-12)9-10-14-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2.
What are the key properties of cyclobutyl 3-anilinopropanoate?
cyclobutyl 3-anilinopropanoate has a molecular weight of 219.28 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-anilinopropanoate is sourced from PubChem (CID 62217585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).