tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

C21H31NO5 — CID 68850522

IUPACtert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCC1CC2(CC([C@H](O)c3ccccc3)N1C(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C21H31NO5/c1-5-16-13-21(25-11-12-26-21)14-17(18(23)15-9-7-6-8-10-15)22(16)19(24)27-20(2,3)4/h6-10,16-18,23H,5,11-14H2,1-4H3/t16?,17?,18-/m1/s1
InChIKeyRUEKLYBEKAGKPD-DAWZGUTISA-N
MW377.48 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 68850522) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID68850522
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nametert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCCC1CC2(CC([C@H](O)c3ccccc3)N1C(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C21H31NO5/c1-5-16-13-21(25-11-12-26-21)14-17(18(23)15-9-7-6-8-10-15)22(16)19(24)27-20(2,3)4/h6-10,16-18,23H,5,11-14H2,1-4H3/t16?,17?,18-/m1/s1
InChIKeyRUEKLYBEKAGKPD-DAWZGUTISA-N
XLogP3.64
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026
tert-butyl (2S,4S)-2-[(R)-hydroxy(phenyl)methyl]-4-propan-2-yl-1,3-thiazolidine-3-carboxylate
CID 101046745
5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid
CID 126708218
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 7-[(2-hydroxyphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 69159353
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
ethyl (7R,9R)-7,9-diphenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 71613650
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl 3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoate
CID 110903431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (CID 68850522) is tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is CCC1CC2(CC([C@H](O)c3ccccc3)N1C(=O)OC(C)(C)C)OCCO2.
What is the InChIKey of tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is RUEKLYBEKAGKPD-DAWZGUTISA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-16-13-21(25-11-12-26-21)14-17(18(23)15-9-7-6-8-10-15)22(16)19(24)27-20(2,3)4/h6-10,16-18,23H,5,11-14H2,1-4H3/t16?,17?,18-/m1/s1.
What are the key properties of tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-ethyl-7-[(R)-hydroxy(phenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 68850522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).