tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate

C27H30ClFN2O4 — CID 123975471

IUPACtert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(=O)N1CCC2(CC(Cc3ccc(-c4cc(Cl)ccc4F)cc3)N(C(=O)OC(C)(C)C)C2=O)C1
InChIInChI=1S/C27H30ClFN2O4/c1-17(32)30-12-11-27(16-30)15-21(31(24(27)33)25(34)35-26(2,3)4)13-18-5-7-19(8-6-18)22-14-20(28)9-10-23(22)29/h5-10,14,21H,11-13,15-16H2,1-4H3
InChIKeyJEGXAYAUPFXGHG-UHFFFAOYSA-N
MW501.00 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 123975471) has the molecular formula C27H30ClFN2O4 and a molecular weight of 501.00 g/mol. Its IUPAC name is tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID123975471
Molecular FormulaC27H30ClFN2O4
Molecular Weight501.00 g/mol
Exact Mass500.19
IUPAC Nametert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(=O)N1CCC2(CC(Cc3ccc(-c4cc(Cl)ccc4F)cc3)N(C(=O)OC(C)(C)C)C2=O)C1
InChIInChI=1S/C27H30ClFN2O4/c1-17(32)30-12-11-27(16-30)15-21(31(24(27)33)25(34)35-26(2,3)4)13-18-5-7-19(8-6-18)22-14-20(28)9-10-23(22)29/h5-10,14,21H,11-13,15-16H2,1-4H3
InChIKeyJEGXAYAUPFXGHG-UHFFFAOYSA-N
XLogP5.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-ethyl-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
CID 167042252
tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-(hydroxymethyl)-2-oxopyrrolidine-1-carboxylate
CID 167042261
tert-butyl 5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-2-oxo-3-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 167042353
7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 123966962
tert-butyl 4-[(5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-ylidene]piperidine-1-carboxylate
CID 118260948
tert-butyl (5R)-5-[[4-(2-fluoro-5-methylphenyl)phenyl]methyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 148969587
tert-butyl (5R)-5-[2-[4-(5-chloro-2-fluorophenyl)phenyl]ethyl]-3-(2-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-oxopyrrolidine-1-carboxylate
CID 135209050
5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130447043
benzyl 4-[(5S)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 118260732
1-acetyl-3-[(2S)-2-amino-3-[4-(5-chloro-2-fluorophenyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 118253960
(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130408110
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 123975471) is tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(=O)N1CCC2(CC(Cc3ccc(-c4cc(Cl)ccc4F)cc3)N(C(=O)OC(C)(C)C)C2=O)C1.
What is the InChIKey of tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is JEGXAYAUPFXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O4/c1-17(32)30-12-11-27(16-30)15-21(31(24(27)33)25(34)35-26(2,3)4)13-18-5-7-19(8-6-18)22-14-20(28)9-10-23(22)29/h5-10,14,21H,11-13,15-16H2,1-4H3.
What are the key properties of tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 501.00 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-acetyl-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 123975471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).