methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate

C13H15NO3 — CID 99934590

IUPACmethyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)[C@@H]2CCNC2)cc1
InChIInChI=1S/C13H15NO3/c1-17-13(16)10-4-2-9(3-5-10)12(15)11-6-7-14-8-11/h2-5,11,14H,6-8H2,1H3/t11-/m1/s1
InChIKeyZNORKNZUCQAQSL-LLVKDONJSA-N
MW233.27 g/mol
LogP1.27
Rot. Bonds3

About methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate

methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate (PubChem CID 99934590) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
PubChem CID99934590
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)[C@@H]2CCNC2)cc1
InChIInChI=1S/C13H15NO3/c1-17-13(16)10-4-2-9(3-5-10)12(15)11-6-7-14-8-11/h2-5,11,14H,6-8H2,1H3/t11-/m1/s1
InChIKeyZNORKNZUCQAQSL-LLVKDONJSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride
CID 86263323
methyl 4-(piperidine-4-carbonylamino)benzoate
CID 61258374
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
(4-propan-2-ylphenyl)-pyrrolidin-3-ylmethanone
CID 83689928
(3-fluoro-4-methoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568282
methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
pyridin-4-yl(pyrrolidin-3-yl)methanone;dihydrochloride
CID 91623851
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
methyl 4-[2-(piperidine-4-carbonylamino)ethyl]benzoate
CID 119277519
(3-fluoro-4-methylphenyl)-pyrrolidin-3-ylmethanone
CID 107129727
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
methyl 4-[[(3R)-pyrrolidin-3-yl]methoxymethyl]benzoate
CID 86321712

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate (CID 99934590) is methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate is COC(=O)c1ccc(C(=O)[C@@H]2CCNC2)cc1.
What is the InChIKey of methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate?
The InChIKey is ZNORKNZUCQAQSL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-13(16)10-4-2-9(3-5-10)12(15)11-6-7-14-8-11/h2-5,11,14H,6-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate?
methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate has a molecular weight of 233.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-pyrrolidine-3-carbonyl]benzoate is sourced from PubChem (CID 99934590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).