(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate

C17H25NO2 — CID 142992823

IUPAC(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate
SMILESCc1cccc(OC(=O)CCCCCN2CCCC2)c1
InChIInChI=1S/C17H25NO2/c1-15-8-7-9-16(14-15)20-17(19)10-3-2-4-11-18-12-5-6-13-18/h7-9,14H,2-6,10-13H2,1H3
InChIKeyOEZQKDVWTNJWFS-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.56
Rot. Bonds7

About (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate

(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate (PubChem CID 142992823) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate.

Molecular Properties

Compound Name(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate
PubChem CID142992823
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate
SMILESCc1cccc(OC(=O)CCCCCN2CCCC2)c1
InChIInChI=1S/C17H25NO2/c1-15-8-7-9-16(14-15)20-17(19)10-3-2-4-11-18-12-5-6-13-18/h7-9,14H,2-6,10-13H2,1H3
InChIKeyOEZQKDVWTNJWFS-UHFFFAOYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3-methylphenyl) pentanedioate
CID 70246036
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(2R)-N-[3-(azepan-1-yl)propyl]-2-(3-methylphenoxy)butanamide
CID 30399469
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
(3-methylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8764842
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
(3-methylphenyl) 4-methylpiperazine-1-carboxylate
CID 127542806

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate?
The IUPAC name of (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate (CID 142992823) is (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate.
What is the SMILES notation for (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate?
The canonical SMILES for (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate is Cc1cccc(OC(=O)CCCCCN2CCCC2)c1.
What is the InChIKey of (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate?
The InChIKey is OEZQKDVWTNJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-15-8-7-9-16(14-15)20-17(19)10-3-2-4-11-18-12-5-6-13-18/h7-9,14H,2-6,10-13H2,1H3.
What are the key properties of (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate?
(3-methylphenyl) 6-pyrrolidin-1-ylhexanoate has a molecular weight of 275.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 6-pyrrolidin-1-ylhexanoate is sourced from PubChem (CID 142992823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).