methyl 2-piperazin-1-yladamantane-2-carboxylate

C16H26N2O2 — CID 62779125

IUPACmethyl 2-piperazin-1-yladamantane-2-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26N2O2/c1-20-15(19)16(18-4-2-17-3-5-18)13-7-11-6-12(9-13)10-14(16)8-11/h11-14,17H,2-10H2,1H3
InChIKeyAEDXYFJJYRLFJO-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.26
Rot. Bonds2

About methyl 2-piperazin-1-yladamantane-2-carboxylate

methyl 2-piperazin-1-yladamantane-2-carboxylate (PubChem CID 62779125) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 2-piperazin-1-yladamantane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-piperazin-1-yladamantane-2-carboxylate
PubChem CID62779125
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namemethyl 2-piperazin-1-yladamantane-2-carboxylate
SMILESCOC(=O)C1(N2CCNCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26N2O2/c1-20-15(19)16(18-4-2-17-3-5-18)13-7-11-6-12(9-13)10-14(16)8-11/h11-14,17H,2-10H2,1H3
InChIKeyAEDXYFJJYRLFJO-UHFFFAOYSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-piperazin-1-yladamantane-2-carboxylate?
The IUPAC name of methyl 2-piperazin-1-yladamantane-2-carboxylate (CID 62779125) is methyl 2-piperazin-1-yladamantane-2-carboxylate.
What is the SMILES notation for methyl 2-piperazin-1-yladamantane-2-carboxylate?
The canonical SMILES for methyl 2-piperazin-1-yladamantane-2-carboxylate is COC(=O)C1(N2CCNCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl 2-piperazin-1-yladamantane-2-carboxylate?
The InChIKey is AEDXYFJJYRLFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-20-15(19)16(18-4-2-17-3-5-18)13-7-11-6-12(9-13)10-14(16)8-11/h11-14,17H,2-10H2,1H3.
What are the key properties of methyl 2-piperazin-1-yladamantane-2-carboxylate?
methyl 2-piperazin-1-yladamantane-2-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-piperazin-1-yladamantane-2-carboxylate is sourced from PubChem (CID 62779125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).