ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate

C23H26N2O5 — CID 46197270

IUPACethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate
SMILESCCOC(=O)[C@@H]1ON(c2ccccc2)[C@H]2[C@H](CC)[C@H](C[N+](=O)[O-])c3ccccc3[C@H]21
InChIInChI=1S/C23H26N2O5/c1-3-16-19(14-24(27)28)17-12-8-9-13-18(17)20-21(16)25(15-10-6-5-7-11-15)30-22(20)23(26)29-4-2/h5-13,16,19-22H,3-4,14H2,1-2H3/t16-,19+,20-,21+,22-/m1/s1
InChIKeyVCGDAWDJSSNSJO-DENWASCKSA-N
MW410.47 g/mol
LogP3.92
Rot. Bonds6

About ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate

ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate (PubChem CID 46197270) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate
PubChem CID46197270
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nameethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate
SMILESCCOC(=O)[C@@H]1ON(c2ccccc2)[C@H]2[C@H](CC)[C@H](C[N+](=O)[O-])c3ccccc3[C@H]21
InChIInChI=1S/C23H26N2O5/c1-3-16-19(14-24(27)28)17-12-8-9-13-18(17)20-21(16)25(15-10-6-5-7-11-15)30-22(20)23(26)29-4-2/h5-13,16,19-22H,3-4,14H2,1-2H3/t16-,19+,20-,21+,22-/m1/s1
InChIKeyVCGDAWDJSSNSJO-DENWASCKSA-N
XLogP3.92
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate?
The IUPAC name of ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate (CID 46197270) is ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate?
The canonical SMILES for ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate is CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H]2[C@H](CC)[C@H](C[N+](=O)[O-])c3ccccc3[C@H]21.
What is the InChIKey of ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate?
The InChIKey is VCGDAWDJSSNSJO-DENWASCKSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-3-16-19(14-24(27)28)17-12-8-9-13-18(17)20-21(16)25(15-10-6-5-7-11-15)30-22(20)23(26)29-4-2/h5-13,16,19-22H,3-4,14H2,1-2H3/t16-,19+,20-,21+,22-/m1/s1.
What are the key properties of ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate?
ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aS,4R,5S,9bR)-4-ethyl-5-(nitromethyl)-3-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][2,1]benzoxazole-1-carboxylate is sourced from PubChem (CID 46197270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).