methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate

C24H31N3O4 — CID 54147583

IUPACmethyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C(C2CC2)C(C)(C)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H31N3O4/c1-24(2,26-22(29)19-6-4-17(15-25)5-7-19)21(18-8-9-18)23(30)27-12-10-16(11-13-27)14-20(28)31-3/h4-7,16,18,21H,8-14H2,1-3H3,(H,26,29)
InChIKeyOFMCSYBZDILWRK-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.89
Rot. Bonds7

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

methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate (PubChem CID 54147583) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate
PubChem CID54147583
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namemethyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)C(C2CC2)C(C)(C)NC(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H31N3O4/c1-24(2,26-22(29)19-6-4-17(15-25)5-7-19)21(18-8-9-18)23(30)27-12-10-16(11-13-27)14-20(28)31-3/h4-7,16,18,21H,8-14H2,1-3H3,(H,26,29)
InChIKeyOFMCSYBZDILWRK-UHFFFAOYSA-N
XLogP2.89
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2,3-dimethylbutanoyl]piperidin-4-yl]acetate
CID 54249459
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
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]-2-methoxyacetate
CID 67686896
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
4-cyano-N-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]benzamide
CID 138617831
N-(1-acetylpiperidin-4-yl)-4-cyanobenzamide
CID 17463259
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
tert-butyl 2-[1-[(2S)-2-[(4-cyanobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetate
CID 10767914
methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 22362311

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate (CID 54147583) is methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)C(C2CC2)C(C)(C)NC(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate?
The InChIKey is OFMCSYBZDILWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2,26-22(29)19-6-4-17(15-25)5-7-19)21(18-8-9-18)23(30)27-12-10-16(11-13-27)14-20(28)31-3/h4-7,16,18,21H,8-14H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-[(4-cyanobenzoyl)amino]-2-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate has a molecular weight of 425.53 g/mol, XLogP of 2.89, 7 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-cyclopropyl-3-methylbutanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 54147583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).