3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide

C19H30N2O3 — CID 57246056

IUPAC3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide
SMILESCCCCCC(O)C=CC1=CC[C@@H]2CC(NOCCC(N)=O)=C[C@@H]12
InChIInChI=1S/C19H30N2O3/c1-2-3-4-5-17(22)9-8-14-6-7-15-12-16(13-18(14)15)21-24-11-10-19(20)23/h6,8-9,13,15,17-18,21-22H,2-5,7,10-12H2,1H3,(H2,20,23)/t15-,17?,18+/m1/s1
InChIKeyHXEZVCCJRSPCCJ-IKJNGHJTSA-N
MW334.46 g/mol
LogP2.73
Rot. Bonds11

About 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide

3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide (PubChem CID 57246056) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide.

Molecular Properties

Compound Name3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide
PubChem CID57246056
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide
SMILESCCCCCC(O)C=CC1=CC[C@@H]2CC(NOCCC(N)=O)=C[C@@H]12
InChIInChI=1S/C19H30N2O3/c1-2-3-4-5-17(22)9-8-14-6-7-15-12-16(13-18(14)15)21-24-11-10-19(20)23/h6,8-9,13,15,17-18,21-22H,2-5,7,10-12H2,1H3,(H2,20,23)/t15-,17?,18+/m1/s1
InChIKeyHXEZVCCJRSPCCJ-IKJNGHJTSA-N
XLogP2.73
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanoate
CID 57269093
4-[[(3aS,4R,5R,6aS)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]amino]oxybutanenitrile
CID 56984365
3-[[(1S)-3-hydroxy-2-(3-hydroxydec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54398772
3-[[(1R)-2-hydroxy-3-(3-hydroxydodec-1-enyl)-6-bicyclo[3.2.0]hept-5-enyl]amino]oxypropanoic acid
CID 54152503
methyl 3-[(E)-[(3aR,6aR)-6-[(Z)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-ylidene]amino]oxypropanoate
CID 88693197
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
2-[2-[(1E,3E)-5-hydroxytrideca-1,3-dienyl]phenoxy]ethyl acetate
CID 19799760
methyl (E,4S)-4-hydroxynon-2-enoate
CID 169408597
methyl (E,5S)-7-[2-[(E,3S,4R)-3,4-dihydroxynon-1-enyl]phenyl]-5-hydroxyhept-6-enoate
CID 155596130
dodec-2-en-4-ol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 173398579
methyl (E,12R,15S)-12,15-dihydroxydocos-13-enoate
CID 10022931
methyl (E)-2-acetamido-5-hydroxydodec-3-enoate
CID 58572061

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide?
The IUPAC name of 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide (CID 57246056) is 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide.
What is the SMILES notation for 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide?
The canonical SMILES for 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide is CCCCCC(O)C=CC1=CC[C@@H]2CC(NOCCC(N)=O)=C[C@@H]12.
What is the InChIKey of 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide?
The InChIKey is HXEZVCCJRSPCCJ-IKJNGHJTSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-2-3-4-5-17(22)9-8-14-6-7-15-12-16(13-18(14)15)21-24-11-10-19(20)23/h6,8-9,13,15,17-18,21-22H,2-5,7,10-12H2,1H3,(H2,20,23)/t15-,17?,18+/m1/s1.
What are the key properties of 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide?
3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide has a molecular weight of 334.46 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aR)-4-(3-hydroxyoct-1-enyl)-1,3a,6,6a-tetrahydropentalen-2-yl]amino]oxypropanamide is sourced from PubChem (CID 57246056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).