methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate

C13H20N2O3 — CID 75445087

IUPACmethyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)NC1(C#N)CCC1
InChIInChI=1S/C13H20N2O3/c1-12(2,8-11(17)18-3)7-10(16)15-13(9-14)5-4-6-13/h4-8H2,1-3H3,(H,15,16)
InChIKeyYRFKGBQFWHRMQG-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds5

About methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate

methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 75445087) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate
PubChem CID75445087
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate
SMILESCOC(=O)CC(C)(C)CC(=O)NC1(C#N)CCC1
InChIInChI=1S/C13H20N2O3/c1-12(2,8-11(17)18-3)7-10(16)15-13(9-14)5-4-6-13/h4-8H2,1-3H3,(H,15,16)
InChIKeyYRFKGBQFWHRMQG-UHFFFAOYSA-N
XLogP1.53
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanocyclopentyl)-3,3-dimethylbutanamide
CID 55029199
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649
methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
CID 95453797
N-(1-cyanocyclopentyl)-2-methoxyacetamide
CID 60724698
methyl 2-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]acetate
CID 60660513
N-(1-cyanocyclopentyl)propanamide
CID 55029198
N-(1-cyanocyclooctyl)-4-methoxybutanamide
CID 112731248
N-(1-cyanocyclopentyl)-2,2-dimethylpropanamide
CID 60704873
N-(1-cyanocyclooctyl)-2,2-dimethylpropanamide
CID 60968681
2-bromo-N-(1-cyanocycloheptyl)acetamide
CID 63680243
N-(1-cyanocyclopentyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111538101
N-(1-cyanocycloheptyl)-3-ethoxypropanamide
CID 62591017

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate (CID 75445087) is methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate is COC(=O)CC(C)(C)CC(=O)NC1(C#N)CCC1.
What is the InChIKey of methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is YRFKGBQFWHRMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-12(2,8-11(17)18-3)7-10(16)15-13(9-14)5-4-6-13/h4-8H2,1-3H3,(H,15,16).
What are the key properties of methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate?
methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 252.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-cyanocyclobutyl)amino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 75445087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).