pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate

C17H21NO2 — CID 100751045

IUPACpent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate
SMILESC#CCCCOC(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H21NO2/c1-2-3-6-13-20-17(19)16-9-7-15(8-10-16)14-18-11-4-5-12-18/h1,7-10H,3-6,11-14H2
InChIKeyYFSOLNVKTTVHJL-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.85
Rot. Bonds6

About pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate

pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate (PubChem CID 100751045) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namepent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate
PubChem CID100751045
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namepent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate
SMILESC#CCCCOC(=O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C17H21NO2/c1-2-3-6-13-20-17(19)16-9-7-15(8-10-16)14-18-11-4-5-12-18/h1,7-10H,3-6,11-14H2
InChIKeyYFSOLNVKTTVHJL-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate 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

hex-5-ynyl 4-chlorobenzoate
CID 154718815
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
CID 175666917
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23541060
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
3-[4-[3-(4-fluorobenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 4-fluorobenzoate
CID 50896865
pent-4-ynyl 3-fluorobenzoate
CID 87443058
4-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24698734

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate?
The IUPAC name of pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate (CID 100751045) is pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate.
What is the SMILES notation for pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate?
The canonical SMILES for pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate is C#CCCCOC(=O)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate?
The InChIKey is YFSOLNVKTTVHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-6-13-20-17(19)16-9-7-15(8-10-16)14-18-11-4-5-12-18/h1,7-10H,3-6,11-14H2.
What are the key properties of pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate?
pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate has a molecular weight of 271.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate is sourced from PubChem (CID 100751045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).