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

C17H32Cl2N4O3S — CID 67507495

IUPAC2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
SMILESCC(C)COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl
InChIInChI=1S/C17H30N4O3S.2ClH/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;2*1H/t14-,15-;;/m0../s1
InChIKeyLJUSBKZSGZSJJS-WVFPUEBHSA-N
MW443.44 g/mol
LogP1.50
Rot. Bonds4

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

2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride (PubChem CID 67507495) has the molecular formula C17H32Cl2N4O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
PubChem CID67507495
Molecular FormulaC17H32Cl2N4O3S
Molecular Weight443.44 g/mol
Exact Mass442.16
IUPAC Name2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride
SMILESCC(C)COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl
InChIInChI=1S/C17H30N4O3S.2ClH/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;2*1H/t14-,15-;;/m0../s1
InChIKeyLJUSBKZSGZSJJS-WVFPUEBHSA-N
XLogP1.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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;dihydrochloride?
The IUPAC name of 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride (CID 67507495) is 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride is CC(C)COC(=O)N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1.Cl.Cl.
What is the InChIKey of 2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride?
The InChIKey is LJUSBKZSGZSJJS-WVFPUEBHSA-N. The full InChI is InChI=1S/C17H30N4O3S.2ClH/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;2*1H/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;dihydrochloride?
2-methylpropyl 4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine-1-carboxylate;dihydrochloride has a molecular weight of 443.44 g/mol, XLogP of 1.50, 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;dihydrochloride is sourced from PubChem (CID 67507495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).