ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate

C12H19NO4 — CID 10857626

IUPACethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
SMILESCCOC(=O)N1[C@H]2[C@H](CC=C[C@@H]2O)OC1(C)C
InChIInChI=1S/C12H19NO4/c1-4-16-11(15)13-10-8(14)6-5-7-9(10)17-12(13,2)3/h5-6,8-10,14H,4,7H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyPFODNWMZTBPMQI-LPEHRKFASA-N
MW241.29 g/mol
LogP1.27
Rot. Bonds1

About ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate

ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate (PubChem CID 10857626) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
PubChem CID10857626
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
SMILESCCOC(=O)N1[C@H]2[C@H](CC=C[C@@H]2O)OC1(C)C
InChIInChI=1S/C12H19NO4/c1-4-16-11(15)13-10-8(14)6-5-7-9(10)17-12(13,2)3/h5-6,8-10,14H,4,7H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyPFODNWMZTBPMQI-LPEHRKFASA-N
XLogP1.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
The IUPAC name of ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate (CID 10857626) is ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate is CCOC(=O)N1[C@H]2[C@H](CC=C[C@@H]2O)OC1(C)C.
What is the InChIKey of ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
The InChIKey is PFODNWMZTBPMQI-LPEHRKFASA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-16-11(15)13-10-8(14)6-5-7-9(10)17-12(13,2)3/h5-6,8-10,14H,4,7H2,1-3H3/t8-,9-,10+/m0/s1.
What are the key properties of ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate?
ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4S,7aS)-4-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate is sourced from PubChem (CID 10857626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).