1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate

C22H37NO5 — CID 11326902

IUPAC1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate
SMILESCCOC(=O)C[C@@H](C)[C@H](/N=C1\C[C@H]2C[C@H](C2(C)C)[C@@]1(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO5/c1-9-27-17(24)10-13(2)18(19(25)28-20(3,4)5)23-16-12-14-11-15(21(14,6)7)22(16,8)26/h13-15,18,26H,9-12H2,1-8H3/b23-16+/t13-,14-,15-,18+,22-/m1/s1
InChIKeyICJLXVJTGXJQBC-ZTFNDAHHSA-N
MW395.54 g/mol
LogP3.54
Rot. Bonds6

About 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate

1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate (PubChem CID 11326902) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate
PubChem CID11326902
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate
SMILESCCOC(=O)C[C@@H](C)[C@H](/N=C1\C[C@H]2C[C@H](C2(C)C)[C@@]1(C)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO5/c1-9-27-17(24)10-13(2)18(19(25)28-20(3,4)5)23-16-12-14-11-15(21(14,6)7)22(16,8)26/h13-15,18,26H,9-12H2,1-8H3/b23-16+/t13-,14-,15-,18+,22-/m1/s1
InChIKeyICJLXVJTGXJQBC-ZTFNDAHHSA-N
XLogP3.54
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate?
The IUPAC name of 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate (CID 11326902) is 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate.
What is the SMILES notation for 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate?
The canonical SMILES for 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate is CCOC(=O)C[C@@H](C)[C@H](/N=C1\C[C@H]2C[C@H](C2(C)C)[C@@]1(C)O)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate?
The InChIKey is ICJLXVJTGXJQBC-ZTFNDAHHSA-N. The full InChI is InChI=1S/C22H37NO5/c1-9-27-17(24)10-13(2)18(19(25)28-20(3,4)5)23-16-12-14-11-15(21(14,6)7)22(16,8)26/h13-15,18,26H,9-12H2,1-8H3/b23-16+/t13-,14-,15-,18+,22-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate?
1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate has a molecular weight of 395.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate is sourced from PubChem (CID 11326902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).