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

C17H28N4O4S — CID 67506739

IUPACtert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCNCC2=O)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C17H28N4O4S/c1-17(2,3)25-16(24)21-10-12(20-5-4-18-9-14(20)22)8-13(21)15(23)19-6-7-26-11-19/h12-13,18H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyKRFZSGCEJJCZFG-STQMWFEESA-N
MW384.50 g/mol
LogP0.33
Rot. Bonds2

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

tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506739) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506739
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Nametert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCNCC2=O)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C17H28N4O4S/c1-17(2,3)25-16(24)21-10-12(20-5-4-18-9-14(20)22)8-13(21)15(23)19-6-7-26-11-19/h12-13,18H,4-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyKRFZSGCEJJCZFG-STQMWFEESA-N
XLogP0.33
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.33
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-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506739) is tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCNCC2=O)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is KRFZSGCEJJCZFG-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-17(2,3)25-16(24)21-10-12(20-5-4-18-9-14(20)22)8-13(21)15(23)19-6-7-26-11-19/h12-13,18H,4-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 0.33, 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-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).