2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate

C18H27NO3 — CID 3056944

IUPAC2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate
SMILESCCCCOc1cccc(C)c1C(=O)OCCN1CCCC1
InChIInChI=1S/C18H27NO3/c1-3-4-13-21-16-9-7-8-15(2)17(16)18(20)22-14-12-19-10-5-6-11-19/h7-9H,3-6,10-14H2,1-2H3
InChIKeyLMMMVCIBCVILTC-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.43
Rot. Bonds8

About 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate

2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate (PubChem CID 3056944) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate
PubChem CID3056944
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate
SMILESCCCCOc1cccc(C)c1C(=O)OCCN1CCCC1
InChIInChI=1S/C18H27NO3/c1-3-4-13-21-16-9-7-8-15(2)17(16)18(20)22-14-12-19-10-5-6-11-19/h7-9H,3-6,10-14H2,1-2H3
InChIKeyLMMMVCIBCVILTC-UHFFFAOYSA-N
XLogP3.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate 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

ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
2-piperidin-1-ylethyl 2-methylbenzoate;hydrochloride
CID 13478099
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340
ethyl 2-amino-3-[2-(2-pyrrolidin-1-ylethoxy)phenyl]propanoate
CID 170885936
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
2-piperidin-1-ylethyl 4-butoxy-2-(2-piperidin-1-ylethyl)benzoate
CID 90023939
1-[2-(2-butylphenoxy)ethyl]piperidine
CID 5129730
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-oxidocarbamate
CID 21153695
2-piperidin-1-ylethyl N-(2-heptoxyphenyl)-N-propylcarbamate
CID 10094826
propyl 4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoate
CID 82057522

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate?
The IUPAC name of 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate (CID 3056944) is 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate is CCCCOc1cccc(C)c1C(=O)OCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate?
The InChIKey is LMMMVCIBCVILTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-13-21-16-9-7-8-15(2)17(16)18(20)22-14-12-19-10-5-6-11-19/h7-9H,3-6,10-14H2,1-2H3.
What are the key properties of 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate?
2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate has a molecular weight of 305.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl 2-butoxy-6-methylbenzoate is sourced from PubChem (CID 3056944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).