[2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate

C18H31N3O4 — CID 141128703

IUPAC[2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate
SMILESO=C(OC(=O)N1CCNCC1)C(C1CCCNC1)C1(O)CCCCC1
InChIInChI=1S/C18H31N3O4/c22-16(25-17(23)21-11-9-19-10-12-21)15(14-5-4-8-20-13-14)18(24)6-2-1-3-7-18/h14-15,19-20,24H,1-13H2
InChIKeyDERLUXSNFJZJTQ-UHFFFAOYSA-N
MW353.46 g/mol
LogP0.87
Rot. Bonds3

About [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate

[2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate (PubChem CID 141128703) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate
PubChem CID141128703
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name[2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate
SMILESO=C(OC(=O)N1CCNCC1)C(C1CCCNC1)C1(O)CCCCC1
InChIInChI=1S/C18H31N3O4/c22-16(25-17(23)21-11-9-19-10-12-21)15(14-5-4-8-20-13-14)18(24)6-2-1-3-7-18/h14-15,19-20,24H,1-13H2
InChIKeyDERLUXSNFJZJTQ-UHFFFAOYSA-N
XLogP0.87
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate?
The IUPAC name of [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate (CID 141128703) is [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate?
The canonical SMILES for [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate is O=C(OC(=O)N1CCNCC1)C(C1CCCNC1)C1(O)CCCCC1.
What is the InChIKey of [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate?
The InChIKey is DERLUXSNFJZJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c22-16(25-17(23)21-11-9-19-10-12-21)15(14-5-4-8-20-13-14)18(24)6-2-1-3-7-18/h14-15,19-20,24H,1-13H2.
What are the key properties of [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate?
[2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxycyclohexyl)-2-piperidin-3-ylacetyl] piperazine-1-carboxylate is sourced from PubChem (CID 141128703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).