(1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol

C18H24N2O5 — CID 125180638

IUPAC(1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol
SMILESCC(C)(C)N1O[C@@H]2CCC[C@@H]3O[C@](O)(c4ccc([N+](=O)[O-])cc4)[C@@H]1[C@@H]32
InChIInChI=1S/C18H24N2O5/c1-17(2,3)19-16-15-13(5-4-6-14(15)25-19)24-18(16,21)11-7-9-12(10-8-11)20(22)23/h7-10,13-16,21H,4-6H2,1-3H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyIRDKYVHOQJXZCG-ULQWZQFMSA-N
MW348.40 g/mol
LogP2.72
Rot. Bonds2

About (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol

(1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol (PubChem CID 125180638) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol.

Molecular Properties

Compound Name(1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol
PubChem CID125180638
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol
SMILESCC(C)(C)N1O[C@@H]2CCC[C@@H]3O[C@](O)(c4ccc([N+](=O)[O-])cc4)[C@@H]1[C@@H]32
InChIInChI=1S/C18H24N2O5/c1-17(2,3)19-16-15-13(5-4-6-14(15)25-19)24-18(16,21)11-7-9-12(10-8-11)20(22)23/h7-10,13-16,21H,4-6H2,1-3H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyIRDKYVHOQJXZCG-ULQWZQFMSA-N
XLogP2.72
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol?
The IUPAC name of (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol (CID 125180638) is (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol.
What is the SMILES notation for (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol?
The canonical SMILES for (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol is CC(C)(C)N1O[C@@H]2CCC[C@@H]3O[C@](O)(c4ccc([N+](=O)[O-])cc4)[C@@H]1[C@@H]32.
What is the InChIKey of (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol?
The InChIKey is IRDKYVHOQJXZCG-ULQWZQFMSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-17(2,3)19-16-15-13(5-4-6-14(15)25-19)24-18(16,21)11-7-9-12(10-8-11)20(22)23/h7-10,13-16,21H,4-6H2,1-3H3/t13-,14+,15-,16-,18+/m0/s1.
What are the key properties of (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol?
(1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol has a molecular weight of 348.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,7S,11S)-3-tert-butyl-5-(4-nitrophenyl)-2,6-dioxa-3-azatricyclo[5.3.1.04,11]undecan-5-ol is sourced from PubChem (CID 125180638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).