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

C22H22F3NO4 — CID 57424363

IUPACbenzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
SMILESO=C(N[C@H]1CC2(CC[C@@H]1c1cc(F)c(F)cc1F)OCCO2)OCc1ccccc1
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,26,27)/t15-,20+/m1/s1
InChIKeyCWMZIVGJGAGKTH-QRWLVFNGSA-N
MW421.42 g/mol
LogP4.41
Rot. Bonds4

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

benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate (PubChem CID 57424363) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
PubChem CID57424363
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Namebenzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
SMILESO=C(N[C@H]1CC2(CC[C@@H]1c1cc(F)c(F)cc1F)OCCO2)OCc1ccccc1
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,26,27)/t15-,20+/m1/s1
InChIKeyCWMZIVGJGAGKTH-QRWLVFNGSA-N
XLogP4.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
benzyl N-[(4R)-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 70324406
benzyl-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamic acid
CID 67065844
benzyl N-[(3S)-1-[(7R)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 59315591
benzyl N-[(3S)-1-[(7S,8S)-7-acetamido-1,4-dioxaspiro[4.5]decan-8-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 90834973
benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
CID 86761274
benzyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 123672506
benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
CID 169260932
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate?
The IUPAC name of benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate (CID 57424363) is benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate.
What is the SMILES notation for benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate?
The canonical SMILES for benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate is O=C(N[C@H]1CC2(CC[C@@H]1c1cc(F)c(F)cc1F)OCCO2)OCc1ccccc1.
What is the InChIKey of benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate?
The InChIKey is CWMZIVGJGAGKTH-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,26,27)/t15-,20+/m1/s1.
What are the key properties of benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate?
benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate has a molecular weight of 421.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(7S,8R)-8-(2,4,5-trifluorophenyl)-1,4-dioxaspiro[4.5]decan-7-yl]carbamate is sourced from PubChem (CID 57424363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).