(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane

C20H30NO2P — CID 11725256

IUPAC(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
SMILESCCO[P@@]1O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C)cc(C)c1
InChIInChI=1S/C20H30NO2P/c1-7-22-24-21(15-11-13(2)10-14(3)12-15)17-16-8-9-20(6,18(17)23-24)19(16,4)5/h10-12,16-18H,7-9H2,1-6H3/t16-,17+,18+,20+,24+/m1/s1
InChIKeyOIEIZURBIJOTST-JEJLNKJMSA-N
MW347.44 g/mol
LogP5.60
Rot. Bonds3

About (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane

(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane (PubChem CID 11725256) has the molecular formula C20H30NO2P and a molecular weight of 347.44 g/mol. Its IUPAC name is (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
PubChem CID11725256
Molecular FormulaC20H30NO2P
Molecular Weight347.44 g/mol
Exact Mass347.20
IUPAC Name(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane
SMILESCCO[P@@]1O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C)cc(C)c1
InChIInChI=1S/C20H30NO2P/c1-7-22-24-21(15-11-13(2)10-14(3)12-15)17-16-8-9-20(6,18(17)23-24)19(16,4)5/h10-12,16-18H,7-9H2,1-6H3/t16-,17+,18+,20+,24+/m1/s1
InChIKeyOIEIZURBIJOTST-JEJLNKJMSA-N
XLogP5.60
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane (CID 11725256) is (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane is CCO[P@@]1O[C@H]2[C@H]([C@H]3CC[C@]2(C)C3(C)C)N1c1cc(C)cc(C)c1.
What is the InChIKey of (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
The InChIKey is OIEIZURBIJOTST-JEJLNKJMSA-N. The full InChI is InChI=1S/C20H30NO2P/c1-7-22-24-21(15-11-13(2)10-14(3)12-15)17-16-8-9-20(6,18(17)23-24)19(16,4)5/h10-12,16-18H,7-9H2,1-6H3/t16-,17+,18+,20+,24+/m1/s1.
What are the key properties of (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane?
(1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane has a molecular weight of 347.44 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6S,7S)-5-(3,5-dimethylphenyl)-4-ethoxy-1,10,10-trimethyl-3-oxa-5-aza-4-phosphatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 11725256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).