(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane

C18H26FNO4 — CID 139204674

IUPAC(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
SMILESCC(C)[C@H]1CC[C@H](C)CC12OOCN(c1ccc(F)cc1)COO2
InChIInChI=1S/C18H26FNO4/c1-13(2)17-9-4-14(3)10-18(17)23-21-11-20(12-22-24-18)16-7-5-15(19)6-8-16/h5-8,13-14,17H,4,9-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyJCXNYCXAMCPLSI-WMLDXEAASA-N
MW339.41 g/mol
LogP4.25
Rot. Bonds2

About (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane

(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane (PubChem CID 139204674) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane.

Molecular Properties

Compound Name(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
PubChem CID139204674
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Name(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
SMILESCC(C)[C@H]1CC[C@H](C)CC12OOCN(c1ccc(F)cc1)COO2
InChIInChI=1S/C18H26FNO4/c1-13(2)17-9-4-14(3)10-18(17)23-21-11-20(12-22-24-18)16-7-5-15(19)6-8-16/h5-8,13-14,17H,4,9-12H2,1-3H3/t14-,17+/m0/s1
InChIKeyJCXNYCXAMCPLSI-WMLDXEAASA-N
XLogP4.25
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7'-(4-Fluorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139204671
10-(4-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455265
10-(3-Fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 138455267
(1s,4r)-10-(4-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600052
(1S,4R)-10-(3-chlorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204675
4-(4-Fluorophenyl)-1,2,6,7-tetraoxa-4-azaspiro[7.7]pentadecane
CID 139204678
7'-(4-Fluorophenyl)spiro[bicyclo[2.2.1]heptane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 139599986
(r)-2-Methyl-5-(prop-1-en-2-yl)-10-(4-fluorophenyl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridec-2-ene
CID 139600053
(1s,4r)-10-(3-Fluorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139600054
7-(4-Fluorophenyl)-3-hexyl-3-methyl-1,2,4,5,7-tetraoxazocane
CID 167530484
7'-(2-Fluorophenyl)spiro[adamantane-2,3'-[1,2,4,5,7]tetraoxazocane]
CID 167530513
(1s,4r)-10-(4-Chlorophenyl)-4-methyl-1-(propan-2-yl)-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane
CID 139204677

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The IUPAC name of (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane (CID 139204674) is (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane.
What is the SMILES notation for (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The canonical SMILES for (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane is CC(C)[C@H]1CC[C@H](C)CC12OOCN(c1ccc(F)cc1)COO2.
What is the InChIKey of (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
The InChIKey is JCXNYCXAMCPLSI-WMLDXEAASA-N. The full InChI is InChI=1S/C18H26FNO4/c1-13(2)17-9-4-14(3)10-18(17)23-21-11-20(12-22-24-18)16-7-5-15(19)6-8-16/h5-8,13-14,17H,4,9-12H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane?
(2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane has a molecular weight of 339.41 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-10-(4-fluorophenyl)-2-methyl-5-propan-2-yl-7,8,12,13-tetraoxa-10-azaspiro[5.7]tridecane is sourced from PubChem (CID 139204674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).