N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide

C17H26N2O3 — CID 162631905

IUPACN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
SMILESCc1noc(C)c1CCC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H26N2O3/c1-10-16(11(2)22-18-10)4-5-17(21)19(3)14-6-12-8-15(20)9-13(12)7-14/h12-15,20H,4-9H2,1-3H3/t12-,13+,14?,15?
InChIKeyWEAUNRDTFLTERJ-DGKWVBSXSA-N
MW306.41 g/mol
LogP2.23
Rot. Bonds4

About N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide

N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide (PubChem CID 162631905) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
PubChem CID162631905
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC NameN-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
SMILESCc1noc(C)c1CCC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H26N2O3/c1-10-16(11(2)22-18-10)4-5-17(21)19(3)14-6-12-8-15(20)9-13(12)7-14/h12-15,20H,4-9H2,1-3H3/t12-,13+,14?,15?
InChIKeyWEAUNRDTFLTERJ-DGKWVBSXSA-N
XLogP2.23
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide?
The IUPAC name of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide (CID 162631905) is N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide?
The canonical SMILES for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide is Cc1noc(C)c1CCC(=O)N(C)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide?
The InChIKey is WEAUNRDTFLTERJ-DGKWVBSXSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-10-16(11(2)22-18-10)4-5-17(21)19(3)14-6-12-8-15(20)9-13(12)7-14/h12-15,20H,4-9H2,1-3H3/t12-,13+,14?,15?.
What are the key properties of N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide?
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide has a molecular weight of 306.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide is sourced from PubChem (CID 162631905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).