1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H19ClN2O6 — CID 119256331

IUPAC1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C)(C(=O)O)C2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H19ClN2O6/c1-16(15(22)23)3-4-19(8-16)14(21)9-5-10(17)13(11(6-9)24-2)25-7-12(18)20/h5-6H,3-4,7-8H2,1-2H3,(H2,18,20)(H,22,23)
InChIKeyGVNNHXBUSWJOPQ-UHFFFAOYSA-N
MW370.79 g/mol
LogP1.15
Rot. Bonds6

About 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256331) has the molecular formula C16H19ClN2O6 and a molecular weight of 370.79 g/mol. Its IUPAC name is 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256331
Molecular FormulaC16H19ClN2O6
Molecular Weight370.79 g/mol
Exact Mass370.09
IUPAC Name1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(C)(C(=O)O)C2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C16H19ClN2O6/c1-16(15(22)23)3-4-19(8-16)14(21)9-5-10(17)13(11(6-9)24-2)25-7-12(18)20/h5-6H,3-4,7-8H2,1-2H3,(H2,18,20)(H,22,23)
InChIKeyGVNNHXBUSWJOPQ-UHFFFAOYSA-N
XLogP1.15
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-4-(4,4-dimethylazepane-1-carbonyl)-6-methoxyphenoxy]acetamide
CID 119138060
2-[4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]morpholin-2-yl]acetic acid
CID 119247780
(3R,4R)-1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980126
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-N-methylpiperidine-3-carboxamide
CID 119128285
1-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257314
2-[2-chloro-6-methoxy-4-(4-propoxyazepane-1-carbonyl)phenoxy]acetamide
CID 119125753
2-[2-chloro-4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methoxyphenoxy]acetamide
CID 34822497
2-[2-chloro-6-methoxy-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 55494400
2-[2-chloro-6-methoxy-4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenoxy]acetamide;hydrochloride
CID 119651087
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-N-phenylpiperidine-3-carboxamide
CID 24637988
N-[1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692332
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-chloro-5-methoxy-4-propoxyphenyl)methanone;hydrochloride
CID 120815276

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256331) is 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cc(C(=O)N2CCC(C)(C(=O)O)C2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GVNNHXBUSWJOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O6/c1-16(15(22)23)3-4-19(8-16)14(21)9-5-10(17)13(11(6-9)24-2)25-7-12(18)20/h5-6H,3-4,7-8H2,1-2H3,(H2,18,20)(H,22,23).
What are the key properties of 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 370.79 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).