2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid

C15H19ClN2O3 — CID 61371894

IUPAC2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(NC(=O)CN2CCCC2CC(=O)O)cc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-10-4-5-11(7-13(10)16)17-14(19)9-18-6-2-3-12(18)8-15(20)21/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyBGTMQENSFYXPSW-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.53
Rot. Bonds5

About 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid

2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61371894) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
PubChem CID61371894
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid
SMILESCc1ccc(NC(=O)CN2CCCC2CC(=O)O)cc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-10-4-5-11(7-13(10)16)17-14(19)9-18-6-2-3-12(18)8-15(20)21/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyBGTMQENSFYXPSW-UHFFFAOYSA-N
XLogP2.53
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[2-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63250254
N-(3,4-dichlorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942370
2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-2-yl]acetic acid
CID 61010278
2-[2-(1-aminoethyl)piperidin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 63255628
2-[1-[2-(3-iodoanilino)-2-oxoethyl]piperidin-2-yl]acetic acid
CID 61010407
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
N-(3-chloro-4-cyanophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 115316750
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
N-(3-chloro-4-methylphenyl)-2-(1-methylpyrrolidin-3-yl)acetamide
CID 110859269
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]acetamide
CID 99802595
N-(4-fluorophenyl)-2-[2-(2-oxopropyl)pyrrolidin-1-yl]acetamide
CID 79546400

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid (CID 61371894) is 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid is Cc1ccc(NC(=O)CN2CCCC2CC(=O)O)cc1Cl.
What is the InChIKey of 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is BGTMQENSFYXPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-4-5-11(7-13(10)16)17-14(19)9-18-6-2-3-12(18)8-15(20)21/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid?
2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 310.78 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).