tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate

C24H29ClN2O2 — CID 177346238

IUPACtert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C24H29ClN2O2/c1-17-19(11-8-12-20(17)25)24(26-18-9-6-5-7-10-18)13-23(14-24)15-27(16-23)21(28)29-22(2,3)4/h5-12,26H,13-16H2,1-4H3
InChIKeyLGRPCMWHANJAOZ-UHFFFAOYSA-N
MW412.96 g/mol
LogP5.99
Rot. Bonds3

About tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 177346238) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID177346238
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Nametert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C24H29ClN2O2/c1-17-19(11-8-12-20(17)25)24(26-18-9-6-5-7-10-18)13-23(14-24)15-27(16-23)21(28)29-22(2,3)4/h5-12,26H,13-16H2,1-4H3
InChIKeyLGRPCMWHANJAOZ-UHFFFAOYSA-N
XLogP5.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.96
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

[6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptan-2-yl]-cyclopropylmethanone;ethane
CID 177346185
tert-butyl 2-amino-2-(3-chloro-2-methylphenyl)-6-azaspiro[3.4]octane-6-carboxylate
CID 177346345
tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 168941620
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
2-[3-(4-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142221
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
2-[3-(2-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142226
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608371
tert-butyl (1R)-1-amino-7-chlorospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 96530626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 177346238) is tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate is Cc1c(Cl)cccc1C1(Nc2ccccc2)CC2(CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is LGRPCMWHANJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-17-19(11-8-12-20(17)25)24(26-18-9-6-5-7-10-18)13-23(14-24)15-27(16-23)21(28)29-22(2,3)4/h5-12,26H,13-16H2,1-4H3.
What are the key properties of tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 412.96 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 177346238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).