tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

C19H22ClF3N2O4 — CID 166107806

IUPACtert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C2(CCOC(=O)N2)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C19H22ClF3N2O4/c1-17(2,3)29-16(27)25-10-19(22,23)18(7-8-28-15(26)24-18)13(25)9-11-5-4-6-12(20)14(11)21/h4-6,13H,7-10H2,1-3H3,(H,24,26)
InChIKeyDMANSPDSPSJSPL-UHFFFAOYSA-N
MW434.84 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 166107806) has the molecular formula C19H22ClF3N2O4 and a molecular weight of 434.84 g/mol. Its IUPAC name is tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
PubChem CID166107806
Molecular FormulaC19H22ClF3N2O4
Molecular Weight434.84 g/mol
Exact Mass434.12
IUPAC Nametert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C2(CCOC(=O)N2)C1Cc1cccc(Cl)c1F
InChIInChI=1S/C19H22ClF3N2O4/c1-17(2,3)29-16(27)25-10-19(22,23)18(7-8-28-15(26)24-18)13(25)9-11-5-4-6-12(20)14(11)21/h4-6,13H,7-10H2,1-3H3,(H,24,26)
InChIKeyDMANSPDSPSJSPL-UHFFFAOYSA-N
XLogP4.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (CID 166107806) is tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C2(CCOC(=O)N2)C1Cc1cccc(Cl)c1F.
What is the InChIKey of tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is DMANSPDSPSJSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N2O4/c1-17(2,3)29-16(27)25-10-19(22,23)18(7-8-28-15(26)24-18)13(25)9-11-5-4-6-12(20)14(11)21/h4-6,13H,7-10H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 434.84 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 166107806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).