tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate

C19H26ClNO2 — CID 155882874

IUPACtert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(Cl)c1)C2
InChIInChI=1S/C19H26ClNO2/c1-18(2,3)23-17(22)21-9-7-19(8-10-21)12-15(13-19)14-5-4-6-16(20)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyZEOJIOWECRXPLZ-UHFFFAOYSA-N
MW335.88 g/mol
LogP5.23
Rot. Bonds1

About tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 155882874) has the molecular formula C19H26ClNO2 and a molecular weight of 335.88 g/mol. Its IUPAC name is tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID155882874
Molecular FormulaC19H26ClNO2
Molecular Weight335.88 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(Cl)c1)C2
InChIInChI=1S/C19H26ClNO2/c1-18(2,3)23-17(22)21-9-7-19(8-10-21)12-15(13-19)14-5-4-6-16(20)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyZEOJIOWECRXPLZ-UHFFFAOYSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.88
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl 2-(3-bromo-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163218722
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl (3R)-3-(3-hydroxyphenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402632
tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 139526076
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl (2R,3R)-3-amino-2-(3-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671026
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 2-(5-tert-butyl-2-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864591
tert-butyl 8-chlorospiro[2,4,4a,10b-tetrahydropyrano[3,2-c][1,2]benzoxathiine-3,4'-piperidine]-1'-carboxylate
CID 154978119
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate (CID 155882874) is tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(c1cccc(Cl)c1)C2.
What is the InChIKey of tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ZEOJIOWECRXPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2/c1-18(2,3)23-17(22)21-9-7-19(8-10-21)12-15(13-19)14-5-4-6-16(20)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 335.88 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 155882874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).