1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate

C14H19ClNO2+ — CID 4139251

IUPAC1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
SMILESCC(C[NH+]1CCCC1)OC(=O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-11(10-16-8-4-5-9-16)18-14(17)12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3/p+1
InChIKeyBJRDJWSBYLPXMR-UHFFFAOYSA-O
MW268.76 g/mol
LogP1.56
Rot. Bonds4

About 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate

1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate (PubChem CID 4139251) has the molecular formula C14H19ClNO2+ and a molecular weight of 268.76 g/mol. Its IUPAC name is 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate.

Molecular Properties

Compound Name1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
PubChem CID4139251
Molecular FormulaC14H19ClNO2+
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
SMILESCC(C[NH+]1CCCC1)OC(=O)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO2/c1-11(10-16-8-4-5-9-16)18-14(17)12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3/p+1
InChIKeyBJRDJWSBYLPXMR-UHFFFAOYSA-O
XLogP1.56
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 2-chlorobenzoate
CID 7066433
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 2-chlorobenzoate
CID 755745
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
CID 6949331
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
CID 6949317
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
CID 44658795

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate?
The IUPAC name of 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate (CID 4139251) is 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate.
What is the SMILES notation for 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate?
The canonical SMILES for 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate is CC(C[NH+]1CCCC1)OC(=O)c1ccccc1Cl.
What is the InChIKey of 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate?
The InChIKey is BJRDJWSBYLPXMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClNO2/c1-11(10-16-8-4-5-9-16)18-14(17)12-6-2-3-7-13(12)15/h2-3,6-7,11H,4-5,8-10H2,1H3/p+1.
What are the key properties of 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate?
1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate has a molecular weight of 268.76 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate is sourced from PubChem (CID 4139251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).