3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate

C17H25NO5 — CID 50896895

IUPAC3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)23-10-6-9-18-7-4-5-8-18/h11-12H,4-10H2,1-3H3
InChIKeyYPJUTPFAACENQK-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.36
Rot. Bonds8

About 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate

3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate (PubChem CID 50896895) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
PubChem CID50896895
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCCCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)23-10-6-9-18-7-4-5-8-18/h11-12H,4-10H2,1-3H3
InChIKeyYPJUTPFAACENQK-UHFFFAOYSA-N
XLogP2.36
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3-formyl-4,5-dimethoxybenzoate
CID 20600681
3-(4-cyano-1,4-azaborepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 170609268
3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110185187
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
3-(4-pyridin-2-ylpiperazin-1-yl)propyl 3,4,5-trimethoxybenzoate;dihydrochloride
CID 13098063
4-[3,3-dimethyl-4-[4-(3,4,5-trimethoxybenzoyl)oxybutyl]piperazin-1-yl]butyl 3,4,5-trimethoxybenzoate
CID 56589395
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
2-hydroxy-2-oxoacetate;3-[4-(1-hydroxy-1-phenylpropan-2-yl)piperazin-4-ium-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110184847
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 937091
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 130345860

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate (CID 50896895) is 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCCCN2CCCC2)cc(OC)c1OC.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate?
The InChIKey is YPJUTPFAACENQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-20-14-11-13(12-15(21-2)16(14)22-3)17(19)23-10-6-9-18-7-4-5-8-18/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate?
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate has a molecular weight of 323.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 50896895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).