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

C18H32N4O3S — CID 67507871

IUPACtert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCN1CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H32N4O3S/c1-18(2,3)25-17(24)22-12-14(20-7-5-19(4)6-8-20)11-15(22)16(23)21-9-10-26-13-21/h14-15H,5-13H2,1-4H3/t14-,15-/m0/s1
InChIKeyGTZQATJZTZOWAJ-GJZGRUSLSA-N
MW384.55 g/mol
LogP1.14
Rot. Bonds2

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

tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67507871) has the molecular formula C18H32N4O3S and a molecular weight of 384.55 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67507871
Molecular FormulaC18H32N4O3S
Molecular Weight384.55 g/mol
Exact Mass384.22
IUPAC Nametert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
SMILESCN1CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C18H32N4O3S/c1-18(2,3)25-17(24)22-12-14(20-7-5-19(4)6-8-20)11-15(22)16(23)21-9-10-26-13-21/h14-15H,5-13H2,1-4H3/t14-,15-/m0/s1
InChIKeyGTZQATJZTZOWAJ-GJZGRUSLSA-N
XLogP1.14
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 51.14
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-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate (CID 67507871) is tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is CN1CCN([C@H]2C[C@@H](C(=O)N3CCSC3)N(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is GTZQATJZTZOWAJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H32N4O3S/c1-18(2,3)25-17(24)22-12-14(20-7-5-19(4)6-8-20)11-15(22)16(23)21-9-10-26-13-21/h14-15H,5-13H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 384.55 g/mol, XLogP of 1.14, 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-(4-methylpiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).