ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate

C19H36N2O4 — CID 7058801

IUPACethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1
InChIInChI=1S/C19H36N2O4/c1-5-24-18(23)21-8-6-20(7-9-21)13-16(22)14-25-17-10-15(2)11-19(3,4)12-17/h15-17,22H,5-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyYYURVCYQHWNCOP-ULQDDVLXSA-N
MW356.51 g/mol
LogP2.35
Rot. Bonds6

About ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate (PubChem CID 7058801) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
PubChem CID7058801
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C[C@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1
InChIInChI=1S/C19H36N2O4/c1-5-24-18(23)21-8-6-20(7-9-21)13-16(22)14-25-17-10-15(2)11-19(3,4)12-17/h15-17,22H,5-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyYYURVCYQHWNCOP-ULQDDVLXSA-N
XLogP2.35
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
ethyl 4-[(2R)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazine-1-carboxylate
CID 7058807
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 124794765
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate
CID 29132274
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 26772403
1-(2,6-dimethylpiperidin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 3394883
(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 51622716
ethyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 85186263

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate (CID 7058801) is ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C[C@H](O)CO[C@H]2C[C@H](C)CC(C)(C)C2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is YYURVCYQHWNCOP-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H36N2O4/c1-5-24-18(23)21-8-6-20(7-9-21)13-16(22)14-25-17-10-15(2)11-19(3,4)12-17/h15-17,22H,5-14H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 2.35, 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-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 7058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).