ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate

C16H26N2O5 — CID 134836542

IUPACethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2ON=C(CC)[C@@H]2C1
InChIInChI=1S/C16H26N2O5/c1-6-11-10-8-16(13(19)21-7-2,9-12(10)23-18-11)17-14(20)22-15(3,4)5/h10,12H,6-9H2,1-5H3,(H,17,20)/t10-,12-,16-/m0/s1
InChIKeyBZWIVCYQURCGBY-PKWAYOAASA-N
MW326.39 g/mol
LogP2.39
Rot. Bonds4

About ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate

ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate (PubChem CID 134836542) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate
PubChem CID134836542
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nameethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2ON=C(CC)[C@@H]2C1
InChIInChI=1S/C16H26N2O5/c1-6-11-10-8-16(13(19)21-7-2,9-12(10)23-18-11)17-14(20)22-15(3,4)5/h10,12H,6-9H2,1-5H3,(H,17,20)/t10-,12-,16-/m0/s1
InChIKeyBZWIVCYQURCGBY-PKWAYOAASA-N
XLogP2.39
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate?
The IUPAC name of ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate (CID 134836542) is ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate?
The canonical SMILES for ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate is CCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@@H]2ON=C(CC)[C@@H]2C1.
What is the InChIKey of ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate?
The InChIKey is BZWIVCYQURCGBY-PKWAYOAASA-N. The full InChI is InChI=1S/C16H26N2O5/c1-6-11-10-8-16(13(19)21-7-2,9-12(10)23-18-11)17-14(20)22-15(3,4)5/h10,12H,6-9H2,1-5H3,(H,17,20)/t10-,12-,16-/m0/s1.
What are the key properties of ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate?
ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5S,6aS)-3-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5-carboxylate is sourced from PubChem (CID 134836542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).