methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride

C16H22ClNO3 — CID 158995098

IUPACmethyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CCCN2)cc1.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-11(10-15(18)14-4-3-9-17-14)12-5-7-13(8-6-12)16(19)20-2;/h5-8,11,14,17H,3-4,9-10H2,1-2H3;1H/t11-,14-;/m1./s1
InChIKeyUROZKBMYCLNYBB-GBWFEORMSA-N
MW311.81 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride

methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride (PubChem CID 158995098) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride
PubChem CID158995098
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Namemethyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CCCN2)cc1.Cl
InChIInChI=1S/C16H21NO3.ClH/c1-11(10-15(18)14-4-3-9-17-14)12-5-7-13(8-6-12)16(19)20-2;/h5-8,11,14,17H,3-4,9-10H2,1-2H3;1H/t11-,14-;/m1./s1
InChIKeyUROZKBMYCLNYBB-GBWFEORMSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[(2R)-4-[(4R)-3-azabicyclo[4.1.0]heptan-4-yl]-4-oxobutan-2-yl]benzoate
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methyl 4-[1-(pyrrolidine-2-carbonylamino)cyclopropyl]benzoate
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methyl 4-[cyclopropyl(phenyl)methyl]benzoate
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1-piperidin-2-yl-2-(4-propan-2-ylphenyl)ethanone
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methyl 4-[methyl(pyrrolidin-2-yl)amino]benzoate
CID 69333583
methyl 4-[(2R)-4-oxo-4-[(2R)-1-(2-phenoxyethyl)piperidin-2-yl]butan-2-yl]benzoate
CID 147911505
methyl 4-[[methyl(pyrrolidin-2-ylmethyl)arsanyl]methyl]benzoate;hydrochloride
CID 87728774
methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
CID 10376814
N-[2-(4-bromophenyl)sulfanylpropyl]pyrrolidine-2-carboxamide;hydrochloride
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methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methyl 4-[(R)-amino(cyclopentyl)methyl]benzoate
CID 171212684

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride (CID 158995098) is methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride is COC(=O)c1ccc([C@H](C)CC(=O)[C@H]2CCCN2)cc1.Cl.
What is the InChIKey of methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride?
The InChIKey is UROZKBMYCLNYBB-GBWFEORMSA-N. The full InChI is InChI=1S/C16H21NO3.ClH/c1-11(10-15(18)14-4-3-9-17-14)12-5-7-13(8-6-12)16(19)20-2;/h5-8,11,14,17H,3-4,9-10H2,1-2H3;1H/t11-,14-;/m1./s1.
What are the key properties of methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride?
methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4-oxo-4-[(2R)-pyrrolidin-2-yl]butan-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 158995098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).