tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

C18H27N5O6 — CID 78427837

IUPACtert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESC[C@@H](O)[C@@H](C(=O)NCc1ncno1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H27N5O6/c1-11(24)13(14(25)19-8-12-20-10-21-29-12)22-9-18(15(22)26)6-5-7-23(18)16(27)28-17(2,3)4/h10-11,13,24H,5-9H2,1-4H3,(H,19,25)/t11-,13+,18?/m1/s1
InChIKeyNGJXDWNQBBVPPS-LWXSGWKQSA-N
MW409.44 g/mol
LogP0.05
Rot. Bonds5

About tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 78427837) has the molecular formula C18H27N5O6 and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID78427837
Molecular FormulaC18H27N5O6
Molecular Weight409.44 g/mol
Exact Mass409.20
IUPAC Nametert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESC[C@@H](O)[C@@H](C(=O)NCc1ncno1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H27N5O6/c1-11(24)13(14(25)19-8-12-20-10-21-29-12)22-9-18(15(22)26)6-5-7-23(18)16(27)28-17(2,3)4/h10-11,13,24H,5-9H2,1-4H3,(H,19,25)/t11-,13+,18?/m1/s1
InChIKeyNGJXDWNQBBVPPS-LWXSGWKQSA-N
XLogP0.05
TPSA138.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 78427837) is tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is C[C@@H](O)[C@@H](C(=O)NCc1ncno1)N1CC2(CCCN2C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is NGJXDWNQBBVPPS-LWXSGWKQSA-N. The full InChI is InChI=1S/C18H27N5O6/c1-11(24)13(14(25)19-8-12-20-10-21-29-12)22-9-18(15(22)26)6-5-7-23(18)16(27)28-17(2,3)4/h10-11,13,24H,5-9H2,1-4H3,(H,19,25)/t11-,13+,18?/m1/s1.
What are the key properties of tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3R)-3-hydroxy-1-(1,2,4-oxadiazol-5-ylmethylamino)-1-oxobutan-2-yl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 78427837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).