tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate

C29H31F4N5O4 — CID 150833800

IUPACtert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC[C@]2(C=C(c3cc(-n4nnnc4C(F)(F)F)ccc3OCCF)NO2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H31F4N5O4/c1-27(2,3)41-25(39)20-10-7-13-28(24(20)18-8-5-4-6-9-18)17-22(35-42-28)21-16-19(11-12-23(21)40-15-14-30)38-26(29(31,32)33)34-36-37-38/h4-6,8-9,11-12,16-17,20,24,35H,7,10,13-15H2,1-3H3/t20?,24-,28+/m1/s1
InChIKeyKMNQVUDZRQRNKJ-YXOHZDMOSA-N
MW589.59 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate

tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate (PubChem CID 150833800) has the molecular formula C29H31F4N5O4 and a molecular weight of 589.59 g/mol. Its IUPAC name is tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate
PubChem CID150833800
Molecular FormulaC29H31F4N5O4
Molecular Weight589.59 g/mol
Exact Mass589.23
IUPAC Nametert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC[C@]2(C=C(c3cc(-n4nnnc4C(F)(F)F)ccc3OCCF)NO2)[C@@H]1c1ccccc1
InChIInChI=1S/C29H31F4N5O4/c1-27(2,3)41-25(39)20-10-7-13-28(24(20)18-8-5-4-6-9-18)17-22(35-42-28)21-16-19(11-12-23(21)40-15-14-30)38-26(29(31,32)33)34-36-37-38/h4-6,8-9,11-12,16-17,20,24,35H,7,10,13-15H2,1-3H3/t20?,24-,28+/m1/s1
InChIKeyKMNQVUDZRQRNKJ-YXOHZDMOSA-N
XLogP5.57
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate?
The IUPAC name of tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate (CID 150833800) is tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate?
The canonical SMILES for tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate is CC(C)(C)OC(=O)C1CCC[C@]2(C=C(c3cc(-n4nnnc4C(F)(F)F)ccc3OCCF)NO2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate?
The InChIKey is KMNQVUDZRQRNKJ-YXOHZDMOSA-N. The full InChI is InChI=1S/C29H31F4N5O4/c1-27(2,3)41-25(39)20-10-7-13-28(24(20)18-8-5-4-6-9-18)17-22(35-42-28)21-16-19(11-12-23(21)40-15-14-30)38-26(29(31,32)33)34-36-37-38/h4-6,8-9,11-12,16-17,20,24,35H,7,10,13-15H2,1-3H3/t20?,24-,28+/m1/s1.
What are the key properties of tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate?
tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate has a molecular weight of 589.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,6S)-3-[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene-7-carboxylate is sourced from PubChem (CID 150833800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).