pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride

C12H16ClNO3 — CID 53409824

IUPACpyrrolidin-3-yl 4-methoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OC2CCNC2)cc1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-15-10-4-2-9(3-5-10)12(14)16-11-6-7-13-8-11;/h2-5,11,13H,6-8H2,1H3;1H
InChIKeyZLRRTIJSRDJHDD-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.64
Rot. Bonds3

About pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride

pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride (PubChem CID 53409824) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Namepyrrolidin-3-yl 4-methoxybenzoate;hydrochloride
PubChem CID53409824
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Namepyrrolidin-3-yl 4-methoxybenzoate;hydrochloride
SMILESCOc1ccc(C(=O)OC2CCNC2)cc1.Cl
InChIInChI=1S/C12H15NO3.ClH/c1-15-10-4-2-9(3-5-10)12(14)16-11-6-7-13-8-11;/h2-5,11,13H,6-8H2,1H3;1H
InChIKeyZLRRTIJSRDJHDD-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-3-yl pyridine-4-carboxylate;hydrochloride
CID 53409827
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
piperidin-4-yl 4-fluorobenzoate
CID 22921983
[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
CID 59674874
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
methyl 4-piperidin-3-yloxybenzoate
CID 53410618
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
CID 140598437
CID 140598437
piperidin-4-yl pyridine-4-carboxylate
CID 53410138
3-(5-methoxy-2-methylphenoxy)pyrrolidine
CID 84675320
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
4-(4-methoxyphenyl)-4-oxo-N-piperidin-3-ylbutanamide;hydrochloride
CID 119426453

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride?
The IUPAC name of pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride (CID 53409824) is pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride.
What is the SMILES notation for pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride?
The canonical SMILES for pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride is COc1ccc(C(=O)OC2CCNC2)cc1.Cl.
What is the InChIKey of pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride?
The InChIKey is ZLRRTIJSRDJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-15-10-4-2-9(3-5-10)12(14)16-11-6-7-13-8-11;/h2-5,11,13H,6-8H2,1H3;1H.
What are the key properties of pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride?
pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride has a molecular weight of 257.72 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride is sourced from PubChem (CID 53409824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).