1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride

C15H22ClNO3 — CID 6603399

IUPAC1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride
SMILESCOc1cccc(C(=O)OC(C)CN2CCCC2)c1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-12(11-16-8-3-4-9-16)19-15(17)13-6-5-7-14(10-13)18-2;/h5-7,10,12H,3-4,8-9,11H2,1-2H3;1H
InChIKeyBUTJGIZWJBDJMA-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.76
Rot. Bonds5

About 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride

1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride (PubChem CID 6603399) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride
PubChem CID6603399
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride
SMILESCOc1cccc(C(=O)OC(C)CN2CCCC2)c1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-12(11-16-8-3-4-9-16)19-15(17)13-6-5-7-14(10-13)18-2;/h5-7,10,12H,3-4,8-9,11H2,1-2H3;1H
InChIKeyBUTJGIZWJBDJMA-UHFFFAOYSA-N
XLogP2.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride (CID 6603399) is 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride is COc1cccc(C(=O)OC(C)CN2CCCC2)c1.Cl.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride?
The InChIKey is BUTJGIZWJBDJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-12(11-16-8-3-4-9-16)19-15(17)13-6-5-7-14(10-13)18-2;/h5-7,10,12H,3-4,8-9,11H2,1-2H3;1H.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride?
1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate;hydrochloride is sourced from PubChem (CID 6603399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).