3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one

C17H21NO3 — CID 15941173

IUPAC3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C/[C@H]1CC[C@@H]2[C@@H]1C=CC[C@H]2C(=O)N1CCOC1=O
InChIInChI=1S/C17H21NO3/c1-2-3-5-12-8-9-14-13(12)6-4-7-15(14)16(19)18-10-11-21-17(18)20/h2-6,12-15H,1,7-11H2/b5-3+/t12-,13+,14+,15+/m0/s1
InChIKeyUSZRGUBQDSXDPY-MZUKYOQQSA-N
MW287.36 g/mol
LogP2.93
Rot. Bonds3

About 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one

3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 15941173) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one
PubChem CID15941173
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one
SMILESC=C/C=C/[C@H]1CC[C@@H]2[C@@H]1C=CC[C@H]2C(=O)N1CCOC1=O
InChIInChI=1S/C17H21NO3/c1-2-3-5-12-8-9-14-13(12)6-4-7-15(14)16(19)18-10-11-21-17(18)20/h2-6,12-15H,1,7-11H2/b5-3+/t12-,13+,14+,15+/m0/s1
InChIKeyUSZRGUBQDSXDPY-MZUKYOQQSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(3-Ethylbicyclo[2.2.1]hept-5-ene-2-carbonyl)-1,3-oxazolidin-2-one
CID 85213600
3-(Bicyclo[2.2.1]hept-5-ene-2-carbonyl)-1,3-oxazolidin-2-one
CID 9964417
3-(3-Methylbicyclo[2.2.1]hept-5-ene-2-carbonyl)-1,3-oxazolidin-2-one
CID 13634596
3-(3-Propylbicyclo[2.2.1]hept-5-ene-2-carbonyl)-1,3-oxazolidin-2-one
CID 13634611
3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 11138276
3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 11806245
(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13296285
(4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13296286
(4S)-3-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135003384
3-[(1S,3aS,4S,7aS)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one;3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one
CID 139179836
3-[(1R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 166448455
3-[(1S,2R,3R,4R)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-oxazolidin-2-one
CID 102386688

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one (CID 15941173) is 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one is C=C/C=C/[C@H]1CC[C@@H]2[C@@H]1C=CC[C@H]2C(=O)N1CCOC1=O.
What is the InChIKey of 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is USZRGUBQDSXDPY-MZUKYOQQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-3-5-12-8-9-14-13(12)6-4-7-15(14)16(19)18-10-11-21-17(18)20/h2-6,12-15H,1,7-11H2/b5-3+/t12-,13+,14+,15+/m0/s1.
What are the key properties of 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one?
3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3aR,4R,7aR)-1-[(1E)-buta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15941173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).