tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate

C20H30F3N3O4 — CID 87252876

IUPACtert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1CC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30F3N3O4/c1-12-6-7-14(26(12)17(29)30-18(3,4)5)15(27)24-11-19(8-9-19)25(10-13(24)2)16(28)20(21,22)23/h12-14H,6-11H2,1-5H3/t12-,13-,14-/m0/s1
InChIKeyUBQNLTUPFVLMHB-IHRRRGAJSA-N
MW433.47 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 87252876) has the molecular formula C20H30F3N3O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
PubChem CID87252876
Molecular FormulaC20H30F3N3O4
Molecular Weight433.47 g/mol
Exact Mass433.22
IUPAC Nametert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1CC[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30F3N3O4/c1-12-6-7-14(26(12)17(29)30-18(3,4)5)15(27)24-11-19(8-9-19)25(10-13(24)2)16(28)20(21,22)23/h12-14H,6-11H2,1-5H3/t12-,13-,14-/m0/s1
InChIKeyUBQNLTUPFVLMHB-IHRRRGAJSA-N
XLogP2.93
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate (CID 87252876) is tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)C(F)(F)F)C2(CC2)CN1C(=O)[C@@H]1CC[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is UBQNLTUPFVLMHB-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H30F3N3O4/c1-12-6-7-14(26(12)17(29)30-18(3,4)5)15(27)24-11-19(8-9-19)25(10-13(24)2)16(28)20(21,22)23/h12-14H,6-11H2,1-5H3/t12-,13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-methyl-5-[(6S)-6-methyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87252876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).