dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride

C16H21ClN2O5 — CID 119673725

IUPACdimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)CC2CCCN2)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C16H20N2O5.ClH/c1-22-15(20)10-6-11(16(21)23-2)8-13(7-10)18-14(19)9-12-4-3-5-17-12;/h6-8,12,17H,3-5,9H2,1-2H3,(H,18,19);1H
InChIKeyCNVVUZSCADBQON-UHFFFAOYSA-N
MW356.81 g/mol
LogP1.76
Rot. Bonds5

About dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119673725) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID119673725
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Namedimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)CC2CCCN2)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C16H20N2O5.ClH/c1-22-15(20)10-6-11(16(21)23-2)8-13(7-10)18-14(19)9-12-4-3-5-17-12;/h6-8,12,17H,3-5,9H2,1-2H3,(H,18,19);1H
InChIKeyCNVVUZSCADBQON-UHFFFAOYSA-N
XLogP1.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 61363711
ethyl 3-methylsulfonyl-5-[(2-pyrrolidin-2-ylacetyl)amino]benzoate;hydrochloride
CID 119814750
N-(4-acetamidophenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119669050
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
N-(3,4-dimethylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670651
N-propan-2-yl-4-[(2-pyrrolidin-2-ylacetyl)amino]benzamide;hydrochloride
CID 119740098
N-(4-acetamido-3-methoxyphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119713243
N-(3-methylphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670441
methyl 2-[[4-[(2-pyrrolidin-2-ylacetyl)amino]benzoyl]amino]acetate;hydrochloride
CID 119692977
dimethyl 5-(piperidine-2-carbonylamino)benzene-1,3-dicarboxylate;hydrochloride
CID 119263110
N-(4-ethoxyphenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119670724
N-(4-chlorophenyl)-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119671239

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride (CID 119673725) is dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(NC(=O)CC2CCCN2)cc(C(=O)OC)c1.Cl.
What is the InChIKey of dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is CNVVUZSCADBQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5.ClH/c1-22-15(20)10-6-11(16(21)23-2)8-13(7-10)18-14(19)9-12-4-3-5-17-12;/h6-8,12,17H,3-5,9H2,1-2H3,(H,18,19);1H.
What are the key properties of dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 356.81 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-pyrrolidin-2-ylacetyl)amino]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119673725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).