tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate

C27H38N2O7 — CID 11214247

IUPACtert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCCOC(=O)/C=C1/[C@@H]2[C@H](CO)C[C@@H](C(=O)NCc3ccc(OC)cc3)[C@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O7/c1-6-35-23(31)14-21-20-11-12-29(26(33)36-27(2,3)4)24(21)18(16-30)13-22(20)25(32)28-15-17-7-9-19(34-5)10-8-17/h7-10,14,18,20,22,24,30H,6,11-13,15-16H2,1-5H3,(H,28,32)/b21-14+/t18-,20-,22+,24-/m0/s1
InChIKeyJJNRBBYANXSEQL-DIGRDVBXSA-N
MW502.61 g/mol
LogP3.05
Rot. Bonds7

About tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate

tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 11214247) has the molecular formula C27H38N2O7 and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID11214247
Molecular FormulaC27H38N2O7
Molecular Weight502.61 g/mol
Exact Mass502.27
IUPAC Nametert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCCOC(=O)/C=C1/[C@@H]2[C@H](CO)C[C@@H](C(=O)NCc3ccc(OC)cc3)[C@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O7/c1-6-35-23(31)14-21-20-11-12-29(26(33)36-27(2,3)4)24(21)18(16-30)13-22(20)25(32)28-15-17-7-9-19(34-5)10-8-17/h7-10,14,18,20,22,24,30H,6,11-13,15-16H2,1-5H3,(H,28,32)/b21-14+/t18-,20-,22+,24-/m0/s1
InChIKeyJJNRBBYANXSEQL-DIGRDVBXSA-N
XLogP3.05
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate 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 tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate (CID 11214247) is tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate is CCOC(=O)/C=C1/[C@@H]2[C@H](CO)C[C@@H](C(=O)NCc3ccc(OC)cc3)[C@H]1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is JJNRBBYANXSEQL-DIGRDVBXSA-N. The full InChI is InChI=1S/C27H38N2O7/c1-6-35-23(31)14-21-20-11-12-29(26(33)36-27(2,3)4)24(21)18(16-30)13-22(20)25(32)28-15-17-7-9-19(34-5)10-8-17/h7-10,14,18,20,22,24,30H,6,11-13,15-16H2,1-5H3,(H,28,32)/b21-14+/t18-,20-,22+,24-/m0/s1.
What are the key properties of tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate?
tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R,6R,8R,9E)-9-(2-ethoxy-2-oxoethylidene)-8-(hydroxymethyl)-6-[(4-methoxyphenyl)methylcarbamoyl]-2-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 11214247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).