methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride

C13H17ClN2O3 — CID 75088456

IUPACmethyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(N)CN1C(=O)c1ccccc1.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-18-13(17)11-7-10(14)8-15(11)12(16)9-5-3-2-4-6-9;/h2-6,10-11H,7-8,14H2,1H3;1H
InChIKeyXEXLBAVGJNOWOE-UHFFFAOYSA-N
MW284.74 g/mol
LogP0.82
Rot. Bonds2

About methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride

methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride (PubChem CID 75088456) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
PubChem CID75088456
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namemethyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(N)CN1C(=O)c1ccccc1.Cl
InChIInChI=1S/C13H16N2O3.ClH/c1-18-13(17)11-7-10(14)8-15(11)12(16)9-5-3-2-4-6-9;/h2-6,10-11H,7-8,14H2,1H3;1H
InChIKeyXEXLBAVGJNOWOE-UHFFFAOYSA-N
XLogP0.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl (2S,4S)-4-amino-1-[4-[3,5-bis(methoxymethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylate
CID 139683926
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 122163617
(2R,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxamide
CID 124508175
methyl (2S,4S)-4-amino-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carboxylate
CID 139683871
methyl 1-(4-ethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970845
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride (CID 75088456) is methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CC(N)CN1C(=O)c1ccccc1.Cl.
What is the InChIKey of methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is XEXLBAVGJNOWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.ClH/c1-18-13(17)11-7-10(14)8-15(11)12(16)9-5-3-2-4-6-9;/h2-6,10-11H,7-8,14H2,1H3;1H.
What are the key properties of methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride?
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 284.74 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 75088456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).