tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate

C23H34ClN3O4 — CID 175662069

IUPACtert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCCCOc3cc(Cl)ccc3C(=O)NC2)CC1
InChIInChI=1S/C23H34ClN3O4/c1-22(2,3)31-21(29)27-12-8-23(9-13-27)7-11-25-10-4-14-30-19-15-17(24)5-6-18(19)20(28)26-16-23/h5-6,15,25H,4,7-14,16H2,1-3H3,(H,26,28)
InChIKeyMCKDSWUAEFVCPO-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.85
Rot. Bonds

About tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate

tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate (PubChem CID 175662069) has the molecular formula C23H34ClN3O4 and a molecular weight of 452.00 g/mol. Its IUPAC name is tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
PubChem CID175662069
Molecular FormulaC23H34ClN3O4
Molecular Weight452.00 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCNCCCOc3cc(Cl)ccc3C(=O)NC2)CC1
InChIInChI=1S/C23H34ClN3O4/c1-22(2,3)31-21(29)27-12-8-23(9-13-27)7-11-25-10-4-14-30-19-15-17(24)5-6-18(19)20(28)26-16-23/h5-6,15,25H,4,7-14,16H2,1-3H3,(H,26,28)
InChIKeyMCKDSWUAEFVCPO-UHFFFAOYSA-N
XLogP3.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl 14-oxospiro[2,5-dioxa-8,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-11,3'-piperidine]-1'-carboxylate
CID 175662624
tert-butyl 2-oxospiro[3,9,17-triazabicyclo[11.3.1]heptadeca-1(16),13(17),14-triene-5,4'-piperidine]-1'-carboxylate
CID 175662274
tert-butyl 10-benzyl-11-oxospiro[2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-8,4'-piperidine]-1'-carboxylate
CID 175661124
tert-butyl 8-chlorospiro[4,4a,5,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 139526076
14-chloro-1'-(3,5-dimethoxybenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133068987
tert-butyl 19-methyl-20-oxospiro[8-oxa-13,19,23-triazatricyclo[19.3.1.02,7]pentacosa-1(25),2,4,6,21,23-hexaene-17,4'-piperidine]-1'-carboxylate
CID 175660159
tert-butyl 4-(10-methyl-11,15-dioxo-2-oxa-6,10,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl)piperidine-1-carboxylate
CID 175661022
14-chloro-1'-(2-chlorobenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133069039
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922687
14-chloro-1'-(4-ethylbenzoyl)spiro[2-oxa-10-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8,4'-piperidine]-11-one
CID 133066089
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
15-chloro-1'-(3-fluoro-4-methoxybenzoyl)spiro[2-oxa-11-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-12-one
CID 110064554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate (CID 175662069) is tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCNCCCOc3cc(Cl)ccc3C(=O)NC2)CC1.
What is the InChIKey of tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate?
The InChIKey is MCKDSWUAEFVCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4/c1-22(2,3)31-21(29)27-12-8-23(9-13-27)7-11-25-10-4-14-30-19-15-17(24)5-6-18(19)20(28)26-16-23/h5-6,15,25H,4,7-14,16H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate?
tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate has a molecular weight of 452.00 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 16-chloro-12-oxospiro[2-oxa-6,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-9,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 175662069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).