2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate

C17H30N4O3S — CID 67507496

IUPAC2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C17H30N4O3S/c1-13(2)11-24-17(23)20-5-3-19(4-6-20)14-9-15(18-10-14)16(22)21-7-8-25-12-21/h13-15,18H,3-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyNJUNUXYVMLLYEG-GJZGRUSLSA-N
MW370.52 g/mol
LogP0.66
Rot. Bonds4

About 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate

2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 67507496) has the molecular formula C17H30N4O3S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID67507496
Molecular FormulaC17H30N4O3S
Molecular Weight370.52 g/mol
Exact Mass370.20
IUPAC Name2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIInChI=1S/C17H30N4O3S/c1-13(2)11-24-17(23)20-5-3-19(4-6-20)14-9-15(18-10-14)16(22)21-7-8-25-12-21/h13-15,18H,3-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyNJUNUXYVMLLYEG-GJZGRUSLSA-N
XLogP0.66
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

((2S,4S)-4-morpholinopyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439326
((2S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439327
Tert-butyl 4-piperidin-1-yl-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029115
S-[2-methyl-3-oxo-3-[(1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl] ethanethioate
CID 57088344
3-((2S,4S)-4-amino-1-tert-butoxycarbonyl-2-pyrrolidinylcarbonyl)-1,3-thiazolidine
CID 67506319
tert-butyl (2S,4R)-4-amino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506665
methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
CID 67506724
methyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 67506725
tert-butyl (2S,4S)-4-(2-oxopiperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506739
2,2-dimethyl-1-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]propan-1-one
CID 67507055
tert-Butyl (2S,4S)-4-(piperazin-1-yl)-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67507471
2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
CID 67507495

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate (CID 67507496) is 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.
What is the InChIKey of 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is NJUNUXYVMLLYEG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H30N4O3S/c1-13(2)11-24-17(23)20-5-3-19(4-6-20)14-9-15(18-10-14)16(22)21-7-8-25-12-21/h13-15,18H,3-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate?
2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 370.52 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67507496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).