N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide

C13H21NO — CID 138059772

IUPACN-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H21NO/c1-4-12(15)14-8-9-5-6-10-7-11(9)13(10,2)3/h4,9-11H,1,5-8H2,2-3H3,(H,14,15)/t9-,10-,11-/m1/s1
InChIKeyDQFPIKKLDIWBRN-GMTAPVOTSA-N
MW207.32 g/mol
LogP2.36
Rot. Bonds3

About N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide

N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide (PubChem CID 138059772) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide
PubChem CID138059772
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H21NO/c1-4-12(15)14-8-9-5-6-10-7-11(9)13(10,2)3/h4,9-11H,1,5-8H2,2-3H3,(H,14,15)/t9-,10-,11-/m1/s1
InChIKeyDQFPIKKLDIWBRN-GMTAPVOTSA-N
XLogP2.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide?
The IUPAC name of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide (CID 138059772) is N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide is C=CC(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide?
The InChIKey is DQFPIKKLDIWBRN-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-12(15)14-8-9-5-6-10-7-11(9)13(10,2)3/h4,9-11H,1,5-8H2,2-3H3,(H,14,15)/t9-,10-,11-/m1/s1.
What are the key properties of N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide?
N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide has a molecular weight of 207.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]prop-2-enamide is sourced from PubChem (CID 138059772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).