ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate

C17H30N2O3 — CID 70119511

IUPACethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@H](O)[C@H](CN2CCN(C(=O)OCC)CC2)C1
InChIInChI=1S/C17H30N2O3/c1-4-22-17(21)19-9-7-18(8-10-19)12-15-11-14(13(2)3)5-6-16(15)20/h14-16,20H,2,4-12H2,1,3H3/t14-,15-,16-/m0/s1
InChIKeyUZZSJFNPGOCVNZ-JYJNAYRXSA-N
MW310.44 g/mol
LogP2.11
Rot. Bonds4

About ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate

ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 70119511) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate
PubChem CID70119511
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nameethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate
SMILESC=C(C)[C@H]1CC[C@H](O)[C@H](CN2CCN(C(=O)OCC)CC2)C1
InChIInChI=1S/C17H30N2O3/c1-4-22-17(21)19-9-7-18(8-10-19)12-15-11-14(13(2)3)5-6-16(15)20/h14-16,20H,2,4-12H2,1,3H3/t14-,15-,16-/m0/s1
InChIKeyUZZSJFNPGOCVNZ-JYJNAYRXSA-N
XLogP2.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate (CID 70119511) is ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate is C=C(C)[C@H]1CC[C@H](O)[C@H](CN2CCN(C(=O)OCC)CC2)C1.
What is the InChIKey of ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate?
The InChIKey is UZZSJFNPGOCVNZ-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-4-22-17(21)19-9-7-18(8-10-19)12-15-11-14(13(2)3)5-6-16(15)20/h14-16,20H,2,4-12H2,1,3H3/t14-,15-,16-/m0/s1.
What are the key properties of ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,2S,5S)-2-hydroxy-5-prop-1-en-2-ylcyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70119511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).