1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C16H22ClN3O4 — CID 119908871

IUPAC1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(C)C(=O)c1cccc(NC(=O)CN2CCCC2C(=O)O)c1.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-18(2)15(21)11-5-3-6-12(9-11)17-14(20)10-19-8-4-7-13(19)16(22)23;/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,20)(H,22,23);1H
InChIKeyIXBZFZJKNOTYPU-UHFFFAOYSA-N
MW355.82 g/mol
LogP1.30
Rot. Bonds5

About 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119908871) has the molecular formula C16H22ClN3O4 and a molecular weight of 355.82 g/mol. Its IUPAC name is 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119908871
Molecular FormulaC16H22ClN3O4
Molecular Weight355.82 g/mol
Exact Mass355.13
IUPAC Name1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCN(C)C(=O)c1cccc(NC(=O)CN2CCCC2C(=O)O)c1.Cl
InChIInChI=1S/C16H21N3O4.ClH/c1-18(2)15(21)11-5-3-6-12(9-11)17-14(20)10-19-8-4-7-13(19)16(22)23;/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,20)(H,22,23);1H
InChIKeyIXBZFZJKNOTYPU-UHFFFAOYSA-N
XLogP1.30
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910364
1-[2-oxo-2-(3-propan-2-ylanilino)ethyl]pyrrolidine-2-carboxylic acid
CID 43441925
N-cyclopropyl-1-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 86924989
1-(2-anilino-2-oxoethyl)piperidine-2-carboxylic acid
CID 43441072
3-[[2-(3-acetamidopiperidin-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 87017774
1-[2-(4-acetylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442043
N,N-dimethyl-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]pyrrolidine-2-carboxamide
CID 24561251
1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide
CID 48937237
N-(3-acetylphenyl)-2-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 52518463
1-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl]pyrrolidine-2-carboxylic acid
CID 119909551
1-[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908446
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119908871) is 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CN(C)C(=O)c1cccc(NC(=O)CN2CCCC2C(=O)O)c1.Cl.
What is the InChIKey of 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is IXBZFZJKNOTYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4.ClH/c1-18(2)15(21)11-5-3-6-12(9-11)17-14(20)10-19-8-4-7-13(19)16(22)23;/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,17,20)(H,22,23);1H.
What are the key properties of 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 355.82 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).