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

C15H22ClNO2 — CID 24746813

IUPAC1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride
SMILESCc1cccc(C(=O)OC(C)CN2CCCC2)c1.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-12-6-5-7-14(10-12)15(17)18-13(2)11-16-8-3-4-9-16;/h5-7,10,13H,3-4,8-9,11H2,1-2H3;1H
InChIKeyNMDVBXGNXBEMOQ-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.06
Rot. Bonds4

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

1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride (PubChem CID 24746813) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride
PubChem CID24746813
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride
SMILESCc1cccc(C(=O)OC(C)CN2CCCC2)c1.Cl
InChIInChI=1S/C15H21NO2.ClH/c1-12-6-5-7-14(10-12)15(17)18-13(2)11-16-8-3-4-9-16;/h5-7,10,13H,3-4,8-9,11H2,1-2H3;1H
InChIKeyNMDVBXGNXBEMOQ-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride (CID 24746813) is 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride is Cc1cccc(C(=O)OC(C)CN2CCCC2)c1.Cl.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride?
The InChIKey is NMDVBXGNXBEMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.ClH/c1-12-6-5-7-14(10-12)15(17)18-13(2)11-16-8-3-4-9-16;/h5-7,10,13H,3-4,8-9,11H2,1-2H3;1H.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride?
1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride has a molecular weight of 283.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylpropan-2-yl 3-methylbenzoate;hydrochloride is sourced from PubChem (CID 24746813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).