benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid

C22H22F3NO4 — CID 67065844

IUPACbenzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CC2(CC[C@@H]1c1cc(F)c(F)cc1F)OCCO2
InChIInChI=1S/C22H22F3NO4/c23-17-11-19(25)18(24)10-16(17)15-6-7-22(29-8-9-30-22)12-20(15)26(21(27)28)13-14-4-2-1-3-5-14/h1-5,10-11,15,20H,6-9,12-13H2,(H,27,28)/t15-,20+/m1/s1
InChIKeyGWRAUJKZDUOBAX-QRWLVFNGSA-N
MW421.42 g/mol
LogP4.66
Rot. Bonds4

About benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid

benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid (PubChem CID 67065844) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid
PubChem CID67065844
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Namebenzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CC2(CC[C@@H]1c1cc(F)c(F)cc1F)OCCO2
InChIInChI=1S/C22H22F3NO4/c23-17-11-19(25)18(24)10-16(17)15-6-7-22(29-8-9-30-22)12-20(15)26(21(27)28)13-14-4-2-1-3-5-14/h1-5,10-11,15,20H,6-9,12-13H2,(H,27,28)/t15-,20+/m1/s1
InChIKeyGWRAUJKZDUOBAX-QRWLVFNGSA-N
XLogP4.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid?
The IUPAC name of benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid (CID 67065844) is benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid.
What is the SMILES notation for benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid?
The canonical SMILES for benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid is O=C(O)N(Cc1ccccc1)[C@H]1CC2(CC[C@@H]1c1cc(F)c(F)cc1F)OCCO2.
What is the InChIKey of benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid?
The InChIKey is GWRAUJKZDUOBAX-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H22F3NO4/c23-17-11-19(25)18(24)10-16(17)15-6-7-22(29-8-9-30-22)12-20(15)26(21(27)28)13-14-4-2-1-3-5-14/h1-5,10-11,15,20H,6-9,12-13H2,(H,27,28)/t15-,20+/m1/s1.
What are the key properties of benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid?
benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid has a molecular weight of 421.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid is sourced from PubChem (CID 67065844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).