methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate

C21H29NO3 — CID 11484689

IUPACmethyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
SMILESCCCCC[C@@]12CCC/C(=C\C(=O)OC)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C21H29NO3/c1-3-4-8-13-21-14-9-12-18(15-20(23)24-2)22(21)19(16-25-21)17-10-6-5-7-11-17/h5-7,10-11,15,19H,3-4,8-9,12-14,16H2,1-2H3/b18-15+/t19-,21-/m1/s1
InChIKeyBNNGUQKMBYRISX-ADRMNIKQSA-N
MW343.47 g/mol
LogP4.58
Rot. Bonds6

About methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate

methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate (PubChem CID 11484689) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
PubChem CID11484689
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namemethyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate
SMILESCCCCC[C@@]12CCC/C(=C\C(=O)OC)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C21H29NO3/c1-3-4-8-13-21-14-9-12-18(15-20(23)24-2)22(21)19(16-25-21)17-10-6-5-7-11-17/h5-7,10-11,15,19H,3-4,8-9,12-14,16H2,1-2H3/b18-15+/t19-,21-/m1/s1
InChIKeyBNNGUQKMBYRISX-ADRMNIKQSA-N
XLogP4.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate (CID 11484689) is methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate is CCCCC[C@@]12CCC/C(=C\C(=O)OC)N1[C@@H](c1ccccc1)CO2.
What is the InChIKey of methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate?
The InChIKey is BNNGUQKMBYRISX-ADRMNIKQSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-8-13-21-14-9-12-18(15-20(23)24-2)22(21)19(16-25-21)17-10-6-5-7-11-17/h5-7,10-11,15,19H,3-4,8-9,12-14,16H2,1-2H3/b18-15+/t19-,21-/m1/s1.
What are the key properties of methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate?
methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate has a molecular weight of 343.47 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3S,8aR)-8a-pentyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-ylidene]acetate is sourced from PubChem (CID 11484689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).