1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C20H28ClN3O4 — CID 119909657

IUPAC1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)CN2CCCC2C(=O)O)CC1.Cl
InChIInChI=1S/C20H27N3O4.ClH/c1-14-5-2-3-6-16(14)19(25)21-15-8-11-22(12-9-15)18(24)13-23-10-4-7-17(23)20(26)27;/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,21,25)(H,26,27);1H
InChIKeyVJZTZCBVZKNMTL-UHFFFAOYSA-N
MW409.91 g/mol
LogP1.69
Rot. Bonds5

About 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119909657) has the molecular formula C20H28ClN3O4 and a molecular weight of 409.91 g/mol. Its IUPAC name is 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119909657
Molecular FormulaC20H28ClN3O4
Molecular Weight409.91 g/mol
Exact Mass409.18
IUPAC Name1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1ccccc1C(=O)NC1CCN(C(=O)CN2CCCC2C(=O)O)CC1.Cl
InChIInChI=1S/C20H27N3O4.ClH/c1-14-5-2-3-6-16(14)19(25)21-15-8-11-22(12-9-15)18(24)13-23-10-4-7-17(23)20(26)27;/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,21,25)(H,26,27);1H
InChIKeyVJZTZCBVZKNMTL-UHFFFAOYSA-N
XLogP1.69
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(2S)-1-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]pyrrolidine-2-carboxylic acid
CID 119910785
N-[1-(3-amino-3-phenylpropanoyl)piperidin-4-yl]-2-methylbenzamide;hydrochloride
CID 119949813
N-[1-[2-(4-cyclohexyloxypiperidin-1-yl)acetyl]piperidin-4-yl]-2-methylbenzamide
CID 86873844
N-cyclopentyl-4-[(2-methylbenzoyl)amino]piperidine-1-carboxamide
CID 110822504
2-methyl-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 39512486
N-cyclopropyl-2-methylbenzamide;hydrochloride
CID 162767207
2-[4-[(2-methylbenzoyl)amino]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119180811
N,N-dimethyl-4-[(2-methylbenzoyl)amino]piperidine-1-carboxamide
CID 108562715
2-methyl-N-[1-[2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]benzamide
CID 46038031
2-methyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzamide
CID 108557648
2-methyl-N-[1-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidin-4-yl]benzamide
CID 46452089
2-methyl-N-[1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidin-4-yl]benzamide
CID 55688968

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119909657) is 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cc1ccccc1C(=O)NC1CCN(C(=O)CN2CCCC2C(=O)O)CC1.Cl.
What is the InChIKey of 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VJZTZCBVZKNMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.ClH/c1-14-5-2-3-6-16(14)19(25)21-15-8-11-22(12-9-15)18(24)13-23-10-4-7-17(23)20(26)27;/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,21,25)(H,26,27);1H.
What are the key properties of 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 409.91 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-methylbenzoyl)amino]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119909657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).