[(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate

C18H21NO4 — CID 100612874

IUPAC[(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCCO[C@H]1C[C@H](OC(=O)c2cccc3oc(C)nc23)C12CCC2
InChIInChI=1S/C18H21NO4/c1-3-21-14-10-15(18(14)8-5-9-18)23-17(20)12-6-4-7-13-16(12)19-11(2)22-13/h4,6-7,14-15H,3,5,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXKHQCMYMGOHEAS-GJZGRUSLSA-N
MW315.37 g/mol
LogP3.64
Rot. Bonds4

About [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate

[(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate (PubChem CID 100612874) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate
PubChem CID100612874
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCCO[C@H]1C[C@H](OC(=O)c2cccc3oc(C)nc23)C12CCC2
InChIInChI=1S/C18H21NO4/c1-3-21-14-10-15(18(14)8-5-9-18)23-17(20)12-6-4-7-13-16(12)19-11(2)22-13/h4,6-7,14-15H,3,5,8-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXKHQCMYMGOHEAS-GJZGRUSLSA-N
XLogP3.64
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate?
The IUPAC name of [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate (CID 100612874) is [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate is CCO[C@H]1C[C@H](OC(=O)c2cccc3oc(C)nc23)C12CCC2.
What is the InChIKey of [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate?
The InChIKey is XKHQCMYMGOHEAS-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-21-14-10-15(18(14)8-5-9-18)23-17(20)12-6-4-7-13-16(12)19-11(2)22-13/h4,6-7,14-15H,3,5,8-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate?
[(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 2-methyl-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 100612874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).