ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate

C20H27N5O4 — CID 20929307

IUPACethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4onc(C)c34)CC2)CC1
InChIInChI=1S/C20H27N5O4/c1-3-28-20(27)15-6-10-25(11-7-15)19(26)14-4-8-24(9-5-14)17-16-13(2)23-29-18(16)22-12-21-17/h12,14-15H,3-11H2,1-2H3
InChIKeyPMWMKYRHVJSZBK-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.94
Rot. Bonds4

About ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 20929307) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID20929307
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nameethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4onc(C)c34)CC2)CC1
InChIInChI=1S/C20H27N5O4/c1-3-28-20(27)15-6-10-25(11-7-15)19(26)14-4-8-24(9-5-14)17-16-13(2)23-29-18(16)22-12-21-17/h12,14-15H,3-11H2,1-2H3
InChIKeyPMWMKYRHVJSZBK-UHFFFAOYSA-N
XLogP1.94
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate (CID 20929307) is ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4onc(C)c34)CC2)CC1.
What is the InChIKey of ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is PMWMKYRHVJSZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-3-28-20(27)15-6-10-25(11-7-15)19(26)14-4-8-24(9-5-14)17-16-13(2)23-29-18(16)22-12-21-17/h12,14-15H,3-11H2,1-2H3.
What are the key properties of ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20929307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).