methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate

C22H29N3O4 — CID 54249459

IUPACmethyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C(C)C(C)(C)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H29N3O4/c1-15(21(28)25-11-9-16(10-12-25)13-19(26)29-4)22(2,3)24-20(27)18-7-5-17(14-23)6-8-18/h5-8,15-16H,9-13H2,1-4H3,(H,24,27)
InChIKeyQVSQEKFEYIGZHF-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.50
Rot. Bonds6

About methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate

methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate (PubChem CID 54249459) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
PubChem CID54249459
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C(C)C(C)(C)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H29N3O4/c1-15(21(28)25-11-9-16(10-12-25)13-19(26)29-4)22(2,3)24-20(27)18-7-5-17(14-23)6-8-18/h5-8,15-16H,9-13H2,1-4H3,(H,24,27)
InChIKeyQVSQEKFEYIGZHF-UHFFFAOYSA-N
XLogP2.50
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate
CID 54147583
benzyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-ethyl-3-methylbutanoyl]piperidin-4-yl]acetate
CID 54315206
methyl 2-[1-[3-(4-cyanobenzoyl)-2,2-dimethylpent-3-enoyl]piperidin-4-yl]acetate
CID 139746826
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
2-[1-[3-[(4-cyanobenzoyl)amino]propanoyl]piperidin-4-yl]acetic acid
CID 70048909
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]butanoyl]piperidin-4-yl]oxyacetate
CID 54563874
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]-2-methoxyacetate
CID 67686896
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
methyl 2-[1-[(3S)-1-(2-benzamidoacetyl)piperidine-3-carbonyl]piperidin-4-yl]acetate
CID 95860362
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate (CID 54249459) is methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)C(C)C(C)(C)NC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate?
The InChIKey is QVSQEKFEYIGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15(21(28)25-11-9-16(10-12-25)13-19(26)29-4)22(2,3)24-20(27)18-7-5-17(14-23)6-8-18/h5-8,15-16H,9-13H2,1-4H3,(H,24,27).
What are the key properties of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate has a molecular weight of 399.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 54249459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).