tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C27H33ClN2O3 — CID 70215258

IUPACtert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCCc1cc(Cl)ccc1C(=O)NC1Cc2ccccc2C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H33ClN2O3/c1-5-18-16-20(28)10-11-21(18)24(31)29-23-17-19-8-6-7-9-22(19)27(23)12-14-30(15-13-27)25(32)33-26(2,3)4/h6-11,16,23H,5,12-15,17H2,1-4H3,(H,29,31)
InChIKeyHVOYHNSXARKQKW-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.53
Rot. Bonds3

About tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 70215258) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID70215258
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Nametert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCCc1cc(Cl)ccc1C(=O)NC1Cc2ccccc2C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H33ClN2O3/c1-5-18-16-20(28)10-11-21(18)24(31)29-23-17-19-8-6-7-9-22(19)27(23)12-14-30(15-13-27)25(32)33-26(2,3)4/h6-11,16,23H,5,12-15,17H2,1-4H3,(H,29,31)
InChIKeyHVOYHNSXARKQKW-UHFFFAOYSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 142434061
2,4-dichloro-N-spiro[1,2-dihydroindene-3,4'-piperidine]-2-ylbenzamide;hydrochloride
CID 68630966
tert-butyl 4-[[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]amino]methyl]piperidine-1-carboxylate
CID 129285392
tert-butyl 4-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)piperidine-1-carboxylate
CID 138657322
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylamino)piperidine-1-carboxylate
CID 122463512
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl (2R)-2-(trifluoromethyl)spiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 124556035
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl 4-[(6-chloro-3,4-dihydro-2H-quinolin-1-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 170961392
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 70215258) is tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CCc1cc(Cl)ccc1C(=O)NC1Cc2ccccc2C12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is HVOYHNSXARKQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-5-18-16-20(28)10-11-21(18)24(31)29-23-17-19-8-6-7-9-22(19)27(23)12-14-30(15-13-27)25(32)33-26(2,3)4/h6-11,16,23H,5,12-15,17H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 469.03 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chloro-2-ethylbenzoyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 70215258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).