N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

C18H22N2O4 — CID 157016365

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(C(=O)Cn1c(=O)oc2ccccc21)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H22N2O4/c1-19(13-6-11-8-14(21)9-12(11)7-13)17(22)10-20-15-4-2-3-5-16(15)24-18(20)23/h2-5,11-14,21H,6-10H2,1H3/t11-,12+,13?,14?
InChIKeyCREOSRBCLCDNQQ-VTXSZYRJSA-N
MW330.38 g/mol
LogP1.60
Rot. Bonds3

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 157016365) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID157016365
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCN(C(=O)Cn1c(=O)oc2ccccc21)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H22N2O4/c1-19(13-6-11-8-14(21)9-12(11)7-13)17(22)10-20-15-4-2-3-5-16(15)24-18(20)23/h2-5,11-14,21H,6-10H2,1H3/t11-,12+,13?,14?
InChIKeyCREOSRBCLCDNQQ-VTXSZYRJSA-N
XLogP1.60
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
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2-(2-oxo-1,3-benzoxazol-3-yl)-N-propan-2-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 157016365) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is CN(C(=O)Cn1c(=O)oc2ccccc21)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is CREOSRBCLCDNQQ-VTXSZYRJSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-19(13-6-11-8-14(21)9-12(11)7-13)17(22)10-20-15-4-2-3-5-16(15)24-18(20)23/h2-5,11-14,21H,6-10H2,1H3/t11-,12+,13?,14?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 330.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 157016365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).