N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide

C12H19NO — CID 131020369

IUPACN-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide
SMILESCCC(=O)N[C@@H]1C[C@@H]2C=CC[C@@H](C2)C1
InChIInChI=1S/C12H19NO/c1-2-12(14)13-11-7-9-4-3-5-10(6-9)8-11/h3-4,9-11H,2,5-8H2,1H3,(H,13,14)/t9-,10+,11-/m1/s1
InChIKeyJWPKSEVRUVCJDZ-OUAUKWLOSA-N
MW193.29 g/mol
LogP2.26
Rot. Bonds2

About N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide

N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide (PubChem CID 131020369) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide.

Molecular Properties

Compound NameN-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide
PubChem CID131020369
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC NameN-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide
SMILESCCC(=O)N[C@@H]1C[C@@H]2C=CC[C@@H](C2)C1
InChIInChI=1S/C12H19NO/c1-2-12(14)13-11-7-9-4-3-5-10(6-9)8-11/h3-4,9-11H,2,5-8H2,1H3,(H,13,14)/t9-,10+,11-/m1/s1
InChIKeyJWPKSEVRUVCJDZ-OUAUKWLOSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide?
The IUPAC name of N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide (CID 131020369) is N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide.
What is the SMILES notation for N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide?
The canonical SMILES for N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide is CCC(=O)N[C@@H]1C[C@@H]2C=CC[C@@H](C2)C1.
What is the InChIKey of N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide?
The InChIKey is JWPKSEVRUVCJDZ-OUAUKWLOSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-12(14)13-11-7-9-4-3-5-10(6-9)8-11/h3-4,9-11H,2,5-8H2,1H3,(H,13,14)/t9-,10+,11-/m1/s1.
What are the key properties of N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide?
N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide has a molecular weight of 193.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,5R)-3-bicyclo[3.3.1]non-6-enyl]propanamide is sourced from PubChem (CID 131020369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).