ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate

C12H16FN3O2 — CID 134552937

IUPACethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-2-18-11(17)9-4-3-5-16(8-9)12-14-6-10(13)7-15-12/h6-7,9H,2-5,8H2,1H3/t9-/m1/s1
InChIKeySEUYBUTVSYUEAU-SECBINFHSA-N
MW253.28 g/mol
LogP1.40
Rot. Bonds3

About ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate

ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate (PubChem CID 134552937) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate
PubChem CID134552937
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Nameethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2ncc(F)cn2)C1
InChIInChI=1S/C12H16FN3O2/c1-2-18-11(17)9-4-3-5-16(8-9)12-14-6-10(13)7-15-12/h6-7,9H,2-5,8H2,1H3/t9-/m1/s1
InChIKeySEUYBUTVSYUEAU-SECBINFHSA-N
XLogP1.40
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate (CID 134552937) is ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2ncc(F)cn2)C1.
What is the InChIKey of ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate?
The InChIKey is SEUYBUTVSYUEAU-SECBINFHSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-18-11(17)9-4-3-5-16(8-9)12-14-6-10(13)7-15-12/h6-7,9H,2-5,8H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate?
ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 134552937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).