[2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate

C13H22N2O4 — CID 174524646

IUPAC[2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate
SMILESO=C(CC1(O)CCCCC1)OC(=O)N1CCNCC1
InChIInChI=1S/C13H22N2O4/c16-11(10-13(18)4-2-1-3-5-13)19-12(17)15-8-6-14-7-9-15/h14,18H,1-10H2
InChIKeyNPVXDCAMKYSUDC-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.64
Rot. Bonds2

About [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate

[2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate (PubChem CID 174524646) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate
PubChem CID174524646
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name[2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate
SMILESO=C(CC1(O)CCCCC1)OC(=O)N1CCNCC1
InChIInChI=1S/C13H22N2O4/c16-11(10-13(18)4-2-1-3-5-13)19-12(17)15-8-6-14-7-9-15/h14,18H,1-10H2
InChIKeyNPVXDCAMKYSUDC-UHFFFAOYSA-N
XLogP0.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate?
The IUPAC name of [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate (CID 174524646) is [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate?
The canonical SMILES for [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate is O=C(CC1(O)CCCCC1)OC(=O)N1CCNCC1.
What is the InChIKey of [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate?
The InChIKey is NPVXDCAMKYSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-11(10-13(18)4-2-1-3-5-13)19-12(17)15-8-6-14-7-9-15/h14,18H,1-10H2.
What are the key properties of [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate?
[2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxycyclohexyl)acetyl] piperazine-1-carboxylate is sourced from PubChem (CID 174524646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).