4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

C17H23ClN2O4 — CID 119133774

IUPAC4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1N1CCC(NC(=O)CC(C)(C)C(=O)O)C1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,16(22)23)9-15(21)19-12-6-7-20(10-12)13-8-11(18)4-5-14(13)24-3/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBIZWRTQKWBPHCV-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.54
Rot. Bonds6

About 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133774) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133774
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(Cl)cc1N1CCC(NC(=O)CC(C)(C)C(=O)O)C1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,16(22)23)9-15(21)19-12-6-7-20(10-12)13-8-11(18)4-5-14(13)24-3/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBIZWRTQKWBPHCV-UHFFFAOYSA-N
XLogP2.54
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119873204
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyclopropylmethylamino)acetamide
CID 119873197
3-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]butanamide
CID 119873215
N-[(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(cyanomethylsulfanyl)acetamide
CID 124605853
2-amino-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-phenylpropanamide;dihydrochloride
CID 120596351
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110922757
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119873218
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119873198
(2R,6S)-N-[(3S)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 99819959
(2S,4S)-N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120635297
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120645966
3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide
CID 111916961

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 119133774) is 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is COc1ccc(Cl)cc1N1CCC(NC(=O)CC(C)(C)C(=O)O)C1.
What is the InChIKey of 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is BIZWRTQKWBPHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-17(2,16(22)23)9-15(21)19-12-6-7-20(10-12)13-8-11(18)4-5-14(13)24-3/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 354.83 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).