3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid

C17H21ClN2O5 — CID 119232500

IUPAC3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C17H21ClN2O5/c1-19(9-7-15(21)22)17(24)13-4-3-8-20(13)16(23)12-10-11(18)5-6-14(12)25-2/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyCSEKBQHSRNOTFG-UHFFFAOYSA-N
MW368.82 g/mol
LogP1.89
Rot. Bonds6

About 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid

3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid (PubChem CID 119232500) has the molecular formula C17H21ClN2O5 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
PubChem CID119232500
Molecular FormulaC17H21ClN2O5
Molecular Weight368.82 g/mol
Exact Mass368.11
IUPAC Name3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCC1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C17H21ClN2O5/c1-19(9-7-15(21)22)17(24)13-4-3-8-20(13)16(23)12-10-11(18)5-6-14(12)25-2/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,21,22)
InChIKeyCSEKBQHSRNOTFG-UHFFFAOYSA-N
XLogP1.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxybenzoyl)-N-methyl-N-(3-phenoxypropyl)pyrrolidine-2-carboxamide
CID 55654348
1-(5-chloro-2-methoxybenzoyl)-N-methyl-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 55625468
(2R)-1-(5-chloro-2-methoxybenzoyl)-N-[(2-ethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 95278534
1-(5-chloro-2-methoxybenzoyl)-N'-(cyclopentanecarbonyl)pyrrolidine-2-carbohydrazide
CID 56829298
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222
1-(5-chloro-2-methoxybenzoyl)-N-cycloheptylpyrrolidine-2-carboxamide
CID 55624080
benzyl (2R)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1270397
[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561047
1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881
1-(5-chloro-2-methoxybenzoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide
CID 55625538
N-(3-aminobutyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119496267

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid (CID 119232500) is 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid is COc1ccc(Cl)cc1C(=O)N1CCCC1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
The InChIKey is CSEKBQHSRNOTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O5/c1-19(9-7-15(21)22)17(24)13-4-3-8-20(13)16(23)12-10-11(18)5-6-14(12)25-2/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid?
3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid has a molecular weight of 368.82 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119232500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).