ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate

C23H31ClN2O5 — CID 59547353

IUPACditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClN2O5/c1-21(2,3)30-19(28)17-11-23(14-26(17)20(29)31-22(4,5)6)12-18(27)25(13-23)16-9-7-8-15(24)10-16/h7-10,17H,11-14H2,1-6H3/t17-,23-/m0/s1
InChIKeyQEPUAQWHKBTQSO-SBUREZEXSA-N
MW450.96 g/mol
LogP4.41
Rot. Bonds2

About ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate

ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate (PubChem CID 59547353) has the molecular formula C23H31ClN2O5 and a molecular weight of 450.96 g/mol. Its IUPAC name is ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate
PubChem CID59547353
Molecular FormulaC23H31ClN2O5
Molecular Weight450.96 g/mol
Exact Mass450.19
IUPAC Nameditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31ClN2O5/c1-21(2,3)30-19(28)17-11-23(14-26(17)20(29)31-22(4,5)6)12-18(27)25(13-23)16-9-7-8-15(24)10-16/h7-10,17H,11-14H2,1-6H3/t17-,23-/m0/s1
InChIKeyQEPUAQWHKBTQSO-SBUREZEXSA-N
XLogP4.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-chlorophenyl)-5-oxo-2-(sulfanylmethyl)piperazine-1-carboxylate
CID 57007246
[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5R,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl] (5S,8S)-2-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-3-oxo-2,7-diazaspiro[4.4]nonane-8-carboxylate;methane
CID 157437289
tert-butyl (2S)-4-(3-chlorophenyl)-2-(2-ethylsulfonylethyl)-5-oxopiperazine-1-carboxylate
CID 67588985
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl (6S)-6-acetyl-5-azaspiro[2.4]heptane-5-carboxylate;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 158632210
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 6-prop-1-en-2-yl-5-azaspiro[2.4]heptane-5-carboxylate
CID 118333554
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 70648231
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate?
The IUPAC name of ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate (CID 59547353) is ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate.
What is the SMILES notation for ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate?
The canonical SMILES for ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate?
The InChIKey is QEPUAQWHKBTQSO-SBUREZEXSA-N. The full InChI is InChI=1S/C23H31ClN2O5/c1-21(2,3)30-19(28)17-11-23(14-26(17)20(29)31-22(4,5)6)12-18(27)25(13-23)16-9-7-8-15(24)10-16/h7-10,17H,11-14H2,1-6H3/t17-,23-/m0/s1.
What are the key properties of ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate?
ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate has a molecular weight of 450.96 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (5S,8S)-2-(3-chlorophenyl)-3-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylate is sourced from PubChem (CID 59547353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).