ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate

C17H34N2O2 — CID 146342949

IUPACethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate
SMILESCCCCCCC(C)(CC)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H34N2O2/c1-5-8-9-10-11-17(4,6-2)19-14-12-18(13-15-19)16(20)21-7-3/h5-15H2,1-4H3
InChIKeyOCDVJLBXRLVHDD-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.90
Rot. Bonds8

About ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate

ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate (PubChem CID 146342949) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate
PubChem CID146342949
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Nameethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate
SMILESCCCCCCC(C)(CC)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H34N2O2/c1-5-8-9-10-11-17(4,6-2)19-14-12-18(13-15-19)16(20)21-7-3/h5-15H2,1-4H3
InChIKeyOCDVJLBXRLVHDD-UHFFFAOYSA-N
XLogP3.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate (CID 146342949) is ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate is CCCCCCC(C)(CC)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate?
The InChIKey is OCDVJLBXRLVHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-5-8-9-10-11-17(4,6-2)19-14-12-18(13-15-19)16(20)21-7-3/h5-15H2,1-4H3.
What are the key properties of ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate?
ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate has a molecular weight of 298.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methylnonan-3-yl)piperazine-1-carboxylate is sourced from PubChem (CID 146342949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).