[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate

C14H19ClNO2+ — CID 6937715

IUPAC[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
SMILESC[C@@H](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/t11-/m0/s1
InChIKeyBJRDJWSBYLPXMR-NSHDSACASA-O
MW268.76 g/mol
LogP1.56
Rot. Bonds4

About [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate

[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate (PubChem CID 6937715) has the molecular formula C14H19ClNO2+ and a molecular weight of 268.76 g/mol. Its IUPAC name is [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
PubChem CID6937715
Molecular FormulaC14H19ClNO2+
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
SMILESC[C@@H](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/t11-/m0/s1
InChIKeyBJRDJWSBYLPXMR-NSHDSACASA-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

Analyze [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
CID 4139251
[(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 [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate?
The IUPAC name of [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate (CID 6937715) is [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate?
The canonical SMILES for [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate is C[C@@H](C[NH+]1CCCC1)OC(=O)c1ccccc1Cl.
What is the InChIKey of [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate?
The InChIKey is BJRDJWSBYLPXMR-NSHDSACASA-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/t11-/m0/s1.
What are the key properties of [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate?
[(2S)-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 [(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 6937715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).