ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate

C9H13NO3 — CID 92982943

IUPACethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2CCC[C@@H]12
InChIInChI=1S/C9H13NO3/c1-2-12-9(11)8-6-4-3-5-7(6)13-10-8/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyZREHWCUVCSENRL-RNFRBKRXSA-N
MW183.21 g/mol
LogP1.10
Rot. Bonds2

About ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate

ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate (PubChem CID 92982943) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
PubChem CID92982943
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2CCC[C@@H]12
InChIInChI=1S/C9H13NO3/c1-2-12-9(11)8-6-4-3-5-7(6)13-10-8/h6-7H,2-5H2,1H3/t6-,7-/m1/s1
InChIKeyZREHWCUVCSENRL-RNFRBKRXSA-N
XLogP1.10
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate (CID 92982943) is ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate is CCOC(=O)C1=NO[C@@H]2CCC[C@@H]12.
What is the InChIKey of ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
The InChIKey is ZREHWCUVCSENRL-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-12-9(11)8-6-4-3-5-7(6)13-10-8/h6-7H,2-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate?
ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 92982943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).