2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide

C13H22N2O — CID 98166105

IUPAC2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)C[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H22N2O/c1-9(2)15(8-13(14)16)7-12-6-10-3-4-11(12)5-10/h3-4,9-12H,5-8H2,1-2H3,(H2,14,16)/t10-,11-,12+/m0/s1
InChIKeyKOQPVXUEPWEELR-SDDRHHMPSA-N
MW222.33 g/mol
LogP1.39
Rot. Bonds5

About 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide

2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide (PubChem CID 98166105) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound Name2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
PubChem CID98166105
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(N)=O)C[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C13H22N2O/c1-9(2)15(8-13(14)16)7-12-6-10-3-4-11(12)5-10/h3-4,9-12H,5-8H2,1-2H3,(H2,14,16)/t10-,11-,12+/m0/s1
InChIKeyKOQPVXUEPWEELR-SDDRHHMPSA-N
XLogP1.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide?
The IUPAC name of 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide (CID 98166105) is 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide.
What is the SMILES notation for 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide?
The canonical SMILES for 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide is CC(C)N(CC(N)=O)C[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide?
The InChIKey is KOQPVXUEPWEELR-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(2)15(8-13(14)16)7-12-6-10-3-4-11(12)5-10/h3-4,9-12H,5-8H2,1-2H3,(H2,14,16)/t10-,11-,12+/m0/s1.
What are the key properties of 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide?
2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide has a molecular weight of 222.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 98166105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).