ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate

C16H25N3O2 — CID 58333080

IUPACethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(C)(C)C)cn2)CC1
InChIInChI=1S/C16H25N3O2/c1-5-21-14(20)12-6-8-19(9-7-12)15-17-10-13(11-18-15)16(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyXWNNBZOSHKAPAN-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.55
Rot. Bonds3

About ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate

ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate (PubChem CID 58333080) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate
PubChem CID58333080
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nameethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncc(C(C)(C)C)cn2)CC1
InChIInChI=1S/C16H25N3O2/c1-5-21-14(20)12-6-8-19(9-7-12)15-17-10-13(11-18-15)16(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyXWNNBZOSHKAPAN-UHFFFAOYSA-N
XLogP2.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate (CID 58333080) is ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncc(C(C)(C)C)cn2)CC1.
What is the InChIKey of ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate?
The InChIKey is XWNNBZOSHKAPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-21-14(20)12-6-8-19(9-7-12)15-17-10-13(11-18-15)16(2,3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate?
ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate has a molecular weight of 291.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-tert-butylpyrimidin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 58333080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).