ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate

C16H28N2O4 — CID 42589276

IUPACethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate
SMILESC#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H28N2O4/c1-5-16(4,6-2)22-13-14(19)12-17-8-10-18(11-9-17)15(20)21-7-3/h1,14,19H,6-13H2,2-4H3/t14-,16-/m0/s1
InChIKeyBWJQOGPWNTZTDN-HOCLYGCPSA-N
MW312.41 g/mol
LogP0.94
Rot. Bonds7

About ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate (PubChem CID 42589276) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate
PubChem CID42589276
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate
SMILESC#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H28N2O4/c1-5-16(4,6-2)22-13-14(19)12-17-8-10-18(11-9-17)15(20)21-7-3/h1,14,19H,6-13H2,2-4H3/t14-,16-/m0/s1
InChIKeyBWJQOGPWNTZTDN-HOCLYGCPSA-N
XLogP0.94
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[(3S)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589284
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 30726501
ethyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 85186263
ethyl 4-[(2R)-3-(4-tert-butylcyclohexyl)oxy-2-hydroxypropyl]piperazine-1-carboxylate
CID 7058807
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589230
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropan-2-ol
CID 42589226
1-[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]propan-1-one
CID 110923003
ethyl 4-(2-hydroxy-3-morpholin-4-ylpropyl)piperazine-1-carboxylate
CID 56827922
ethyl 4-[3-(2-bromophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 4728847
ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
ethyl 4-[(2S)-2-hydroxy-3-[(1R,2S)-2-methylcyclopentyl]oxypropyl]piperazine-1-carboxylate
CID 29132274

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate (CID 42589276) is ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate is C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate?
The InChIKey is BWJQOGPWNTZTDN-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-5-16(4,6-2)22-13-14(19)12-17-8-10-18(11-9-17)15(20)21-7-3/h1,14,19H,6-13H2,2-4H3/t14-,16-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 0.94, 7 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-[(3R)-3-methylpent-1-yn-3-yl]oxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 42589276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).