tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C18H31N3O3S — CID 67507966

IUPACtert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCCC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C18H31N3O3S/c1-18(2,3)24-17(23)21-12-14(19-7-5-4-6-8-19)11-15(21)16(22)20-9-10-25-13-20/h14-15H,4-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyMXEWYJZVIIUHRH-GJZGRUSLSA-N
MW369.53 g/mol
LogP2.38
Rot. Bonds2

About tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507966) has the molecular formula C18H31N3O3S and a molecular weight of 369.53 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507966
Molecular FormulaC18H31N3O3S
Molecular Weight369.53 g/mol
Exact Mass369.21
IUPAC Nametert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCCCC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C18H31N3O3S/c1-18(2,3)24-17(23)21-12-14(19-7-5-4-6-8-19)11-15(21)16(22)20-9-10-25-13-20/h14-15H,4-13H2,1-3H3/t14-,15-/m0/s1
InChIKeyMXEWYJZVIIUHRH-GJZGRUSLSA-N
XLogP2.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-4-oxo-2-(1,3-thiazolidin-3-yl carbonyl)pyrrolidine-1-carboxylate
CID 58516805
tert-butyl (2S,4S)-2-(1,4-dithia-8-azaspiro[4.5]decane-8-carbonyl)-4-fluoropyrrolidine-1-carboxylate
CID 52180919
Tert-butyl 4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029050
Tert-butyl 4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029115
1-Pyrrolidinecarboxylic acid, 4-oxo-2-(3-thiazolidinylcarbonyl)-, 1,1-dimethylethyl ester, (2R)-
CID 22058789
(1S,4S)-5-t-Butoxycarbonyl-2-t-butyl-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 57047123
methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67506003
3-((2S,4S)-4-amino-1-tert-butoxycarbonyl-2-pyrrolidinylcarbonyl)-1,3-thiazolidine
CID 67506319
tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506550
tert-butyl (2S,4R)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506665
tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506739
tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506887

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507966) is tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCCCC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is MXEWYJZVIIUHRH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H31N3O3S/c1-18(2,3)24-17(23)21-12-14(19-7-5-4-6-8-19)11-15(21)16(22)20-9-10-25-13-20/h14-15H,4-13H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 369.53 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).