tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

C19H34N4O4S — CID 67506887

IUPACtert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(CCO)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C19H34N4O4S/c1-19(2,3)27-18(26)23-13-15(21-6-4-20(5-7-21)8-10-24)12-16(23)17(25)22-9-11-28-14-22/h15-16,24H,4-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyMMKKDCZELPXJMK-HOTGVXAUSA-N
MW414.57 g/mol
LogP0.51
Rot. Bonds4

About tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506887) has the molecular formula C19H34N4O4S and a molecular weight of 414.57 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506887
Molecular FormulaC19H34N4O4S
Molecular Weight414.57 g/mol
Exact Mass414.23
IUPAC Nametert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(CCO)CC2)C[C@H]1C(=O)N1CCSC1
InChIInChI=1S/C19H34N4O4S/c1-19(2,3)27-18(26)23-13-15(21-6-4-20(5-7-21)8-10-24)12-16(23)17(25)22-9-11-28-14-22/h15-16,24H,4-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyMMKKDCZELPXJMK-HOTGVXAUSA-N
XLogP0.51
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 1-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 67506003
tert-butyl (2S,4S)-4-morpholin-4-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506550
tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506739
ethyl 4-[4-[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]piperidine-1-carboxylate
CID 67506937
tert-butyl (2S,4S)-4-(4-hydroxypiperidin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507510
tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507871
tert-butyl (2S,4S)-4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507966

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67506887) is tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCN(CCO)CC2)C[C@H]1C(=O)N1CCSC1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is MMKKDCZELPXJMK-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H34N4O4S/c1-19(2,3)27-18(26)23-13-15(21-6-4-20(5-7-21)8-10-24)12-16(23)17(25)22-9-11-28-14-22/h15-16,24H,4-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 414.57 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).