(3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one

C9H15NO2 — CID 131852549

IUPAC(3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESC[C@]12CCCCC[C@H]1NC(=O)O2
InChIInChI=1S/C9H15NO2/c1-9-6-4-2-3-5-7(9)10-8(11)12-9/h7H,2-6H2,1H3,(H,10,11)/t7-,9+/m1/s1
InChIKeyMDICRNQKKULYCV-APPZFPTMSA-N
MW169.22 g/mol
LogP1.82
Rot. Bonds

About (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one

(3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one (PubChem CID 131852549) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one
PubChem CID131852549
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one
SMILESC[C@]12CCCCC[C@H]1NC(=O)O2
InChIInChI=1S/C9H15NO2/c1-9-6-4-2-3-5-7(9)10-8(11)12-9/h7H,2-6H2,1H3,(H,10,11)/t7-,9+/m1/s1
InChIKeyMDICRNQKKULYCV-APPZFPTMSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one with MolForge

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Related Compounds

1-Oxa-3-azaspiro[4.6]undecan-2-one
CID 349659
4-Methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 298863
(8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one
CID 101716071
8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one
CID 130024158
(5R)-5-heptyl-5-methyl-1,3-oxazolidin-2-one
CID 134861233
(4R)-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 68102132
(4S)-5,5-dipentyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69648171
(4S)-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 92251238
(4R)-4-ethyl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 93503078
5-Ethyl-5-hexyl-1,3-oxazolidin-2-one
CID 118214328
6,6-dimethyl-3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one
CID 156232159
4-Methyl-1-oxa-3-azaspiro[4.7]dodecan-2-one
CID 45091901

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one (CID 131852549) is (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one is C[C@]12CCCCC[C@H]1NC(=O)O2.
What is the InChIKey of (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one?
The InChIKey is MDICRNQKKULYCV-APPZFPTMSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9-6-4-2-3-5-7(9)10-8(11)12-9/h7H,2-6H2,1H3,(H,10,11)/t7-,9+/m1/s1.
What are the key properties of (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one?
(3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one has a molecular weight of 169.22 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-8a-methyl-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[d][1,3]oxazol-2-one is sourced from PubChem (CID 131852549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).