tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate

C22H31NO3 — CID 70290744

IUPACtert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC[C@@]2(C=CCO2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H31NO3/c1-21(2,3)26-20(24)23-16-10-5-4-9-14-22(15-11-17-25-22)19(23)18-12-7-6-8-13-18/h6-8,11-13,15,19H,4-5,9-10,14,16-17H2,1-3H3/t19-,22+/m0/s1
InChIKeyUIXQXAJXFWPSGC-SIKLNZKXSA-N
MW357.49 g/mol
LogP5.25
Rot. Bonds1

About tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate

tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate (PubChem CID 70290744) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
PubChem CID70290744
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Nametert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC[C@@]2(C=CCO2)[C@@H]1c1ccccc1
InChIInChI=1S/C22H31NO3/c1-21(2,3)26-20(24)23-16-10-5-4-9-14-22(15-11-17-25-22)19(23)18-12-7-6-8-13-18/h6-8,11-13,15,19H,4-5,9-10,14,16-17H2,1-3H3/t19-,22+/m0/s1
InChIKeyUIXQXAJXFWPSGC-SIKLNZKXSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-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 (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (3R,13S)-3-[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]-13-phenyl-1-oxa-12-azaspiro[4.8]tridecane-12-carboxylate
CID 70289374
tert-butyl (2R,3S)-3-[(2R)-3-hydroxy-2-phenylpropyl]-2-phenyl-3-trimethylsilyloxypiperidine-1-carboxylate
CID 11059954
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
CID 70290292
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate?
The IUPAC name of tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate (CID 70290744) is tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate.
What is the SMILES notation for tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate?
The canonical SMILES for tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate is CC(C)(C)OC(=O)N1CCCCCC[C@@]2(C=CCO2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate?
The InChIKey is UIXQXAJXFWPSGC-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H31NO3/c1-21(2,3)26-20(24)23-16-10-5-4-9-14-22(15-11-17-25-22)19(23)18-12-7-6-8-13-18/h6-8,11-13,15,19H,4-5,9-10,14,16-17H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate?
tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate is sourced from PubChem (CID 70290744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).