1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride

C14H19BrClNO2 — CID 17065287

IUPAC1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride
SMILESCC(CN1CCCC1)OC(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H18BrNO2.ClH/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12;/h4-7,11H,2-3,8-10H2,1H3;1H
InChIKeyKFNJXURKTLSKBJ-UHFFFAOYSA-N
MW348.67 g/mol
LogP3.51
Rot. Bonds4

About 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride

1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride (PubChem CID 17065287) has the molecular formula C14H19BrClNO2 and a molecular weight of 348.67 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride.

Molecular Properties

Compound Name1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride
PubChem CID17065287
Molecular FormulaC14H19BrClNO2
Molecular Weight348.67 g/mol
Exact Mass347.03
IUPAC Name1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride
SMILESCC(CN1CCCC1)OC(=O)c1ccc(Br)cc1.Cl
InChIInChI=1S/C14H18BrNO2.ClH/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12;/h4-7,11H,2-3,8-10H2,1H3;1H
InChIKeyKFNJXURKTLSKBJ-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 53.51
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 4-bromobenzoate;hydrochloride?
The IUPAC name of 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride (CID 17065287) is 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride.
What is the SMILES notation for 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride?
The canonical SMILES for 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride is CC(CN1CCCC1)OC(=O)c1ccc(Br)cc1.Cl.
What is the InChIKey of 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride?
The InChIKey is KFNJXURKTLSKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2.ClH/c1-11(10-16-8-2-3-9-16)18-14(17)12-4-6-13(15)7-5-12;/h4-7,11H,2-3,8-10H2,1H3;1H.
What are the key properties of 1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride?
1-pyrrolidin-1-ylpropan-2-yl 4-bromobenzoate;hydrochloride has a molecular weight of 348.67 g/mol, XLogP of 3.51, 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 4-bromobenzoate;hydrochloride is sourced from PubChem (CID 17065287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).