methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate

C16H24N2O3S — CID 96522246

IUPACmethyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H](N2CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C16H24N2O3S/c1-21-16(20)12-9-14(15(19)10-12)18-6-4-17(5-7-18)11-13-3-2-8-22-13/h2-3,8,12,14-15,19H,4-7,9-11H2,1H3/t12-,14+,15+/m0/s1
InChIKeyXFRHLOXCVAZTMG-NWANDNLSSA-N
MW324.45 g/mol
LogP1.18
Rot. Bonds4

About methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate

methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate (PubChem CID 96522246) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate
PubChem CID96522246
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Namemethyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H](N2CCN(Cc3cccs3)CC2)C1
InChIInChI=1S/C16H24N2O3S/c1-21-16(20)12-9-14(15(19)10-12)18-6-4-17(5-7-18)11-13-3-2-8-22-13/h2-3,8,12,14-15,19H,4-7,9-11H2,1H3/t12-,14+,15+/m0/s1
InChIKeyXFRHLOXCVAZTMG-NWANDNLSSA-N
XLogP1.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate (CID 96522246) is methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](O)[C@H](N2CCN(Cc3cccs3)CC2)C1.
What is the InChIKey of methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate?
The InChIKey is XFRHLOXCVAZTMG-NWANDNLSSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-21-16(20)12-9-14(15(19)10-12)18-6-4-17(5-7-18)11-13-3-2-8-22-13/h2-3,8,12,14-15,19H,4-7,9-11H2,1H3/t12-,14+,15+/m0/s1.
What are the key properties of methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate?
methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 96522246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).