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

C18H31N3O4S — CID 67507510

IUPACtert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCC(O)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C18H31N3O4S/c1-18(2,3)25-17(24)21-11-13(19-6-4-14(22)5-7-19)10-15(21)16(23)20-8-9-26-12-20/h13-15,22H,4-12H2,1-3H3/t13-,15-/m0/s1
InChIKeyZWVGLKFJBMFRIT-ZFWWWQNUSA-N
MW385.53 g/mol
LogP1.35
Rot. Bonds2

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

tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507510) has the molecular formula C18H31N3O4S and a molecular weight of 385.53 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507510
Molecular FormulaC18H31N3O4S
Molecular Weight385.53 g/mol
Exact Mass385.20
IUPAC Nametert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCC(O)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C18H31N3O4S/c1-18(2,3)25-17(24)21-11-13(19-6-4-14(22)5-7-19)10-15(21)16(23)20-8-9-26-12-20/h13-15,22H,4-12H2,1-3H3/t13-,15-/m0/s1
InChIKeyZWVGLKFJBMFRIT-ZFWWWQNUSA-N
XLogP1.35
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507510) is tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCC(O)CC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is ZWVGLKFJBMFRIT-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H31N3O4S/c1-18(2,3)25-17(24)21-11-13(19-6-4-14(22)5-7-19)10-15(21)16(23)20-8-9-26-12-20/h13-15,22H,4-12H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).