tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate

C29H46F3N3O6 — CID 167018497

IUPACtert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate
SMILESCC[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1COC2(CCN(C3(CC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C3)CC2)C1
InChIInChI=1S/C29H46F3N3O6/c1-8-19-13-21(19)35(23(37)29(30,31)32)20-14-28(39-16-20)9-11-34(12-10-28)27(15-22(36)40-25(2,3)4)17-33(18-27)24(38)41-26(5,6)7/h19-21H,8-18H2,1-7H3/t19-,20?,21-/m1/s1
InChIKeyYKBQJVXVWIODLA-GIBKCMNESA-N
MW589.70 g/mol
LogP4.52
Rot. Bonds6

About tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate

tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate (PubChem CID 167018497) has the molecular formula C29H46F3N3O6 and a molecular weight of 589.70 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate
PubChem CID167018497
Molecular FormulaC29H46F3N3O6
Molecular Weight589.70 g/mol
Exact Mass589.33
IUPAC Nametert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate
SMILESCC[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1COC2(CCN(C3(CC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C3)CC2)C1
InChIInChI=1S/C29H46F3N3O6/c1-8-19-13-21(19)35(23(37)29(30,31)32)20-14-28(39-16-20)9-11-34(12-10-28)27(15-22(36)40-25(2,3)4)17-33(18-27)24(38)41-26(5,6)7/h19-21H,8-18H2,1-7H3/t19-,20?,21-/m1/s1
InChIKeyYKBQJVXVWIODLA-GIBKCMNESA-N
XLogP4.52
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-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 2-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 122640907
2-[3-(3-ethylpyrrolidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141983
tert-butyl 3-fluoro-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 155896173
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756
2,2,2-trifluoro-N-(2-methoxy-5-oxa-2-azaspiro[3.4]octan-7-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 163453432
tert-butyl 3-(cyanomethyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)azetidine-1-carboxylate
CID 146423956
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylazetidin-3-yl]acetic acid
CID 107141436
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
(3R,5S)-9-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxa-9-azaspiro[4.5]decane-3-carboxylic acid
CID 97111514
2-O-tert-butyl 8-O-ethyl (5R,8S)-6-oxa-2,9-diazaspiro[4.5]decane-2,8-dicarboxylate
CID 125113172
tert-butyl 3-ethyl-3-piperidin-1-ylpiperidine-1-carboxylate
CID 165471272
tert-butyl 7-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 121229340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate (CID 167018497) is tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate is CC[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1COC2(CCN(C3(CC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C3)CC2)C1.
What is the InChIKey of tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate?
The InChIKey is YKBQJVXVWIODLA-GIBKCMNESA-N. The full InChI is InChI=1S/C29H46F3N3O6/c1-8-19-13-21(19)35(23(37)29(30,31)32)20-14-28(39-16-20)9-11-34(12-10-28)27(15-22(36)40-25(2,3)4)17-33(18-27)24(38)41-26(5,6)7/h19-21H,8-18H2,1-7H3/t19-,20?,21-/m1/s1.
What are the key properties of tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate?
tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate has a molecular weight of 589.70 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[(1R,2R)-2-ethylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carboxylate is sourced from PubChem (CID 167018497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).