tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate

C22H27BrN2O4 — CID 176863432

IUPACtert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COc2cc(Br)cc3ncccc23)OC2(CCC2)C1
InChIInChI=1S/C22H27BrN2O4/c1-21(2,3)29-20(26)25-12-16(28-22(14-25)7-5-8-22)13-27-19-11-15(23)10-18-17(19)6-4-9-24-18/h4,6,9-11,16H,5,7-8,12-14H2,1-3H3/t16-/m0/s1
InChIKeyFKRRQHJNYQBCRA-INIZCTEOSA-N
MW463.37 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate

tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate (PubChem CID 176863432) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
PubChem CID176863432
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Nametert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](COc2cc(Br)cc3ncccc23)OC2(CCC2)C1
InChIInChI=1S/C22H27BrN2O4/c1-21(2,3)29-20(26)25-12-16(28-22(14-25)7-5-8-22)13-27-19-11-15(23)10-18-17(19)6-4-9-24-18/h4,6,9-11,16H,5,7-8,12-14H2,1-3H3/t16-/m0/s1
InChIKeyFKRRQHJNYQBCRA-INIZCTEOSA-N
XLogP4.93
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl (2R,5R)-2-formyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 71763342
tert-butyl spiro[1,2-dihydropyrido[2,3-b][1,4]oxazine-3,3'-azetidine]-1'-carboxylate
CID 162341910
tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate
CID 155730675
tert-butyl 7-(iodomethyl)-6-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 121229816
tert-butyl 3-(5-bromo-1,3-benzoxazol-2-yl)azetidine-1-carboxylate
CID 170951246
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
tert-butyl 7-[(2-amino-3-pyridinyl)oxy]-5-azaspiro[2.4]heptane-5-carboxylate
CID 118868276
(2S)-2-[[7-(5-tert-butylthiophen-2-yl)quinolin-5-yl]oxymethyl]morpholine-4-carboxylic acid
CID 170172868
tert-butyl (2R)-4-tert-butyl-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 129374313
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate (CID 176863432) is tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](COc2cc(Br)cc3ncccc23)OC2(CCC2)C1.
What is the InChIKey of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate?
The InChIKey is FKRRQHJNYQBCRA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-21(2,3)29-20(26)25-12-16(28-22(14-25)7-5-8-22)13-27-19-11-15(23)10-18-17(19)6-4-9-24-18/h4,6,9-11,16H,5,7-8,12-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate?
tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[(7-bromoquinolin-5-yl)oxymethyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate is sourced from PubChem (CID 176863432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).