(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide

C13H20N2O2 — CID 99812743

IUPAC(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)C1CCCCCCC1
InChIInChI=1S/C13H20N2O2/c1-15-13(17)11(9-14)12(16)10-7-5-3-2-4-6-8-10/h10-11H,2-8H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyPKYBADGHGQZJCI-LLVKDONJSA-N
MW236.31 g/mol
LogP1.80
Rot. Bonds3

About (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide

(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide (PubChem CID 99812743) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide
PubChem CID99812743
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide
SMILESCNC(=O)[C@H](C#N)C(=O)C1CCCCCCC1
InChIInChI=1S/C13H20N2O2/c1-15-13(17)11(9-14)12(16)10-7-5-3-2-4-6-8-10/h10-11H,2-8H2,1H3,(H,15,17)/t11-/m1/s1
InChIKeyPKYBADGHGQZJCI-LLVKDONJSA-N
XLogP1.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-cyano-N,3-dicyclohexyl-3-oxopropanamide
CID 94189765
2-cyano-N,3-dicyclohexyl-3-oxopropanamide
CID 47052901
2-cyano-3-cyclopentyl-N-(3-methylphenyl)-3-oxopropanamide
CID 47275634
(2R)-N-(2-chlorophenyl)-2-cyano-3-cyclohexyl-3-oxopropanamide
CID 98450230
2-cyano-3-cyclopropyl-N-(4-methylphenyl)-3-oxopropanamide
CID 47275544
(2S)-2-cyano-3-cyclopentyl-N-[4-(difluoromethylsulfanyl)phenyl]-3-oxopropanamide
CID 98431547
(2S)-2-cyano-N-cyclopentyl-3-[(3S)-1-methylsulfonylpiperidin-3-yl]-3-oxopropanamide
CID 98765344
tert-butyl (3S)-3-[(2R)-2-cyano-3-(cyclohexylamino)-3-oxopropanoyl]piperidine-1-carboxylate
CID 94365140
2-(cyclooctanecarbonyl)pentanenitrile
CID 79405801
N-[4-cyano-5-(cyclohexylamino)-3,5-dioxopentan-2-yl]cyclohexanecarboxamide
CID 60554304
(2S)-2-amino-1-cyclopentyl-3-methylbutan-1-one
CID 174421994
1-cyclohexyl-3-methyl-2-(methylaminomethyl)butan-1-one
CID 116923569

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide (CID 99812743) is (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide is CNC(=O)[C@H](C#N)C(=O)C1CCCCCCC1.
What is the InChIKey of (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide?
The InChIKey is PKYBADGHGQZJCI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15-13(17)11(9-14)12(16)10-7-5-3-2-4-6-8-10/h10-11H,2-8H2,1H3,(H,15,17)/t11-/m1/s1.
What are the key properties of (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide?
(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide has a molecular weight of 236.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide is sourced from PubChem (CID 99812743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).