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

C17H29N3O4S — CID 67506550

IUPACtert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCOCC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C17H29N3O4S/c1-17(2,3)24-16(22)20-11-13(18-4-7-23-8-5-18)10-14(20)15(21)19-6-9-25-12-19/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyOGBWPTREEXHYHS-KBPBESRZSA-N
MW371.50 g/mol
LogP1.23
Rot. Bonds2

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

tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506550) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506550
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Nametert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCOCC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C17H29N3O4S/c1-17(2,3)24-16(22)20-11-13(18-4-7-23-8-5-18)10-14(20)15(21)19-6-9-25-12-19/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyOGBWPTREEXHYHS-KBPBESRZSA-N
XLogP1.23
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506550) is tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCOCC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is OGBWPTREEXHYHS-KBPBESRZSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-17(2,3)24-16(22)20-11-13(18-4-7-23-8-5-18)10-14(20)15(21)19-6-9-25-12-19/h13-14H,4-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).