tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate

C17H29N3O2S — CID 104933492

IUPACtert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
SMILESCc1ccsc1C(C(C)N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O2S/c1-12-6-11-23-15(12)14(13(2)18)19-7-9-20(10-8-19)16(21)22-17(3,4)5/h6,11,13-14H,7-10,18H2,1-5H3
InChIKeyPDJXLJXXTWTCJG-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate (PubChem CID 104933492) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
PubChem CID104933492
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Nametert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
SMILESCc1ccsc1C(C(C)N)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H29N3O2S/c1-12-6-11-23-15(12)14(13(2)18)19-7-9-20(10-8-19)16(21)22-17(3,4)5/h6,11,13-14H,7-10,18H2,1-5H3
InChIKeyPDJXLJXXTWTCJG-UHFFFAOYSA-N
XLogP3.00
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493
tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)propyl]piperazine-1-carboxylate
CID 104933457
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
1-(3-methylthiophen-2-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-2-amine
CID 103505344
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CID 103782479
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-[(2R)-2-aminopropanoyl]piperazine-1-carboxylate
CID 28505550
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate (CID 104933492) is tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate is Cc1ccsc1C(C(C)N)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
The InChIKey is PDJXLJXXTWTCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-12-6-11-23-15(12)14(13(2)18)19-7-9-20(10-8-19)16(21)22-17(3,4)5/h6,11,13-14H,7-10,18H2,1-5H3.
What are the key properties of tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate has a molecular weight of 339.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-1-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 104933492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).