benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide

C21H31N3O6 — CID 157368519

IUPACbenzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H15NO.C8H6O4.C5H10N2O/c1-6(2)8(10)7-4-3-5-9-7;9-7(10)5-2-1-3-6(4-5)8(11)12;6-5(8)4-2-1-3-7-4/h6-7,9H,3-5H2,1-2H3;1-4H,(H,9,10)(H,11,12);4,7H,1-3H2,(H2,6,8)/t7-;;4-/m0.0/s1
InChIKeyBJLZJLDVIOOQMR-CWKCZKLGSA-N
MW421.49 g/mol
LogP1.27
Rot. Bonds5

About benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide

benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide (PubChem CID 157368519) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide
PubChem CID157368519
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namebenzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide
SMILESCC(C)C(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C8H15NO.C8H6O4.C5H10N2O/c1-6(2)8(10)7-4-3-5-9-7;9-7(10)5-2-1-3-6(4-5)8(11)12;6-5(8)4-2-1-3-7-4/h6-7,9H,3-5H2,1-2H3;1-4H,(H,9,10)(H,11,12);4,7H,1-3H2,(H2,6,8)/t7-;;4-/m0.0/s1
InChIKeyBJLZJLDVIOOQMR-CWKCZKLGSA-N
XLogP1.27
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[(2R)-pyrrolidin-2-yl]propan-1-one
CID 59038032
chloromethane;(2R)-pyrrolidine-2-carboxamide
CID 143336240
acetylene;3-methylbenzoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 144771150
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
pyrrolidine-2-carboxamide;dihydrobromide
CID 70056458
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
2-hydroxy-3-methoxy-3,3-diphenylpropanoic acid;(2S)-pyrrolidine-2-carboxamide
CID 174681345
3-[(piperidine-2-carbonylamino)methyl]benzoic acid
CID 61161692
phenyl(piperidin-2-yl)methanone
CID 19772085
ethane;2-methylpentane;pyrrolidine-2-carboxamide
CID 177141949
azepan-2-yl-(3-methylphenyl)methanone
CID 84683079
N-(3-carbamoylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119270285

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide?
The IUPAC name of benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide (CID 157368519) is benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide is CC(C)C(=O)[C@@H]1CCCN1.NC(=O)[C@@H]1CCCN1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide?
The InChIKey is BJLZJLDVIOOQMR-CWKCZKLGSA-N. The full InChI is InChI=1S/C8H15NO.C8H6O4.C5H10N2O/c1-6(2)8(10)7-4-3-5-9-7;9-7(10)5-2-1-3-6(4-5)8(11)12;6-5(8)4-2-1-3-7-4/h6-7,9H,3-5H2,1-2H3;1-4H,(H,9,10)(H,11,12);4,7H,1-3H2,(H2,6,8)/t7-;;4-/m0.0/s1.
What are the key properties of benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide?
benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 1.27, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide is sourced from PubChem (CID 157368519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).