[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate

C18H25NO4 — CID 124734915

IUPAC[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate
SMILESC[C@@H]1[C@H](OC(=O)[C@H](C)NC(=O)c2ccoc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H25NO4/c1-10-14-7-13(18(14,3)4)8-15(10)23-17(21)11(2)19-16(20)12-5-6-22-9-12/h5-6,9-11,13-15H,7-8H2,1-4H3,(H,19,20)/t10-,11-,13+,14-,15+/m0/s1
InChIKeyMVDRHQGWNVQXLW-ZYDPBQMLSA-N
MW319.40 g/mol
LogP3.01
Rot. Bonds4

About [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate

[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate (PubChem CID 124734915) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate.

Molecular Properties

Compound Name[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate
PubChem CID124734915
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate
SMILESC[C@@H]1[C@H](OC(=O)[C@H](C)NC(=O)c2ccoc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C18H25NO4/c1-10-14-7-13(18(14,3)4)8-15(10)23-17(21)11(2)19-16(20)12-5-6-22-9-12/h5-6,9-11,13-15H,7-8H2,1-4H3,(H,19,20)/t10-,11-,13+,14-,15+/m0/s1
InChIKeyMVDRHQGWNVQXLW-ZYDPBQMLSA-N
XLogP3.01
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate?
The IUPAC name of [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate (CID 124734915) is [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate.
What is the SMILES notation for [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate?
The canonical SMILES for [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate is C[C@@H]1[C@H](OC(=O)[C@H](C)NC(=O)c2ccoc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate?
The InChIKey is MVDRHQGWNVQXLW-ZYDPBQMLSA-N. The full InChI is InChI=1S/C18H25NO4/c1-10-14-7-13(18(14,3)4)8-15(10)23-17(21)11(2)19-16(20)12-5-6-22-9-12/h5-6,9-11,13-15H,7-8H2,1-4H3,(H,19,20)/t10-,11-,13+,14-,15+/m0/s1.
What are the key properties of [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate?
[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate has a molecular weight of 319.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-(furan-3-carbonylamino)propanoate is sourced from PubChem (CID 124734915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).