ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate

C16H30N2O4 — CID 29132274

IUPACethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)CO[C@@H]2CCC[C@@H]2C)CC1
InChIInChI=1S/C16H30N2O4/c1-3-21-16(20)18-9-7-17(8-10-18)11-14(19)12-22-15-6-4-5-13(15)2/h13-15,19H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyWJJFJUBWQAAOEM-SOUVJXGZSA-N
MW314.43 g/mol
LogP1.33
Rot. Bonds6

About ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate (PubChem CID 29132274) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate
PubChem CID29132274
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)CO[C@@H]2CCC[C@@H]2C)CC1
InChIInChI=1S/C16H30N2O4/c1-3-21-16(20)18-9-7-17(8-10-18)11-14(19)12-22-15-6-4-5-13(15)2/h13-15,19H,3-12H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyWJJFJUBWQAAOEM-SOUVJXGZSA-N
XLogP1.33
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate (CID 29132274) is ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@H](O)CO[C@@H]2CCC[C@@H]2C)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is WJJFJUBWQAAOEM-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-3-21-16(20)18-9-7-17(8-10-18)11-14(19)12-22-15-6-4-5-13(15)2/h13-15,19H,3-12H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 29132274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).