tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H31F3N2O4 — CID 146475845

IUPACtert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H31F3N2O4/c1-5-13-10-15(13)25(16(26)20(21,22)23)14-11-19(28-12-14)6-8-24(9-7-19)17(27)29-18(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14?,15-/m1/s1
InChIKeyTVQGVEMSEWEMDR-GIJJTGMTSA-N
MW420.47 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 146475845) has the molecular formula C20H31F3N2O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID146475845
Molecular FormulaC20H31F3N2O4
Molecular Weight420.47 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C20H31F3N2O4/c1-5-13-10-15(13)25(16(26)20(21,22)23)14-11-19(28-12-14)6-8-24(9-7-19)17(27)29-18(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14?,15-/m1/s1
InChIKeyTVQGVEMSEWEMDR-GIJJTGMTSA-N
XLogP3.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 146475845) is tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1COC2(CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is TVQGVEMSEWEMDR-GIJJTGMTSA-N. The full InChI is InChI=1S/C20H31F3N2O4/c1-5-13-10-15(13)25(16(26)20(21,22)23)14-11-19(28-12-14)6-8-24(9-7-19)17(27)29-18(2,3)4/h13-15H,5-12H2,1-4H3/t13-,14?,15-/m1/s1.
What are the key properties of tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146475845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).