tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate

C20H32N4O3 — CID 169148576

IUPACtert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCc1cnc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH]c1=O
InChIInChI=1S/C20H32N4O3/c1-5-14-12-21-17(22-18(14)25)15-6-9-24(13-15)16-7-10-23(11-8-16)19(26)27-20(2,3)4/h12,15-16H,5-11,13H2,1-4H3,(H,21,22,25)
InChIKeyRHAIOIUVPQYGRY-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 169148576) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID169148576
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Nametert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCc1cnc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH]c1=O
InChIInChI=1S/C20H32N4O3/c1-5-14-12-21-17(22-18(14)25)15-6-9-24(13-15)16-7-10-23(11-8-16)19(26)27-20(2,3)4/h12,15-16H,5-11,13H2,1-4H3,(H,21,22,25)
InChIKeyRHAIOIUVPQYGRY-UHFFFAOYSA-N
XLogP2.52
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 169148576) is tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate is CCc1cnc(C2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)C2)[nH]c1=O.
What is the InChIKey of tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is RHAIOIUVPQYGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-5-14-12-21-17(22-18(14)25)15-6-9-24(13-15)16-7-10-23(11-8-16)19(26)27-20(2,3)4/h12,15-16H,5-11,13H2,1-4H3,(H,21,22,25).
What are the key properties of tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 169148576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).