tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C20H31N5O5S — CID 67506398

IUPACtert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3n[nH]c(=O)o3)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C20H31N5O5S/c1-20(2,3)30-19(28)25-11-14(10-15(25)17(26)24-8-9-31-12-24)23-6-4-13(5-7-23)16-21-22-18(27)29-16/h13-15H,4-12H2,1-3H3,(H,22,27)/t14-,15-/m0/s1
InChIKeyNRESZXOCJPUNRM-GJZGRUSLSA-N
MW453.57 g/mol
LogP1.45
Rot. Bonds3

About tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506398) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506398
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Nametert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3n[nH]c(=O)o3)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C20H31N5O5S/c1-20(2,3)30-19(28)25-11-14(10-15(25)17(26)24-8-9-31-12-24)23-6-4-13(5-7-23)16-21-22-18(27)29-16/h13-15H,4-12H2,1-3H3,(H,22,27)/t14-,15-/m0/s1
InChIKeyNRESZXOCJPUNRM-GJZGRUSLSA-N
XLogP1.45
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

methyl 2-[2-oxo-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-3-yl]acetate
CID 67506109
5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 67506116
5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 67506117
tert-butyl (2S,4S)-4-[4-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506881
tert-butyl (2S,4S)-4-[4-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507620
3-methyl-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one;dihydrochloride
CID 67507744
3-methyl-5-[1-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidin-4-yl]-1,3,4-oxadiazol-2-one
CID 67507745

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506398) is tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCC(c3n[nH]c(=O)o3)CC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is NRESZXOCJPUNRM-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-20(2,3)30-19(28)25-11-14(10-15(25)17(26)24-8-9-31-12-24)23-6-4-13(5-7-23)16-21-22-18(27)29-16/h13-15H,4-12H2,1-3H3,(H,22,27)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)piperidin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).