ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate

C12H16FN3O2 — CID 114011876

IUPACethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(F)c2)CC1
InChIInChI=1S/C12H16FN3O2/c1-2-18-12(17)16-7-5-15(6-8-16)10-3-4-14-11(13)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyRORGVBRRTHXJNU-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.50
Rot. Bonds2

About ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate

ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate (PubChem CID 114011876) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
PubChem CID114011876
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Nameethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccnc(F)c2)CC1
InChIInChI=1S/C12H16FN3O2/c1-2-18-12(17)16-7-5-15(6-8-16)10-3-4-14-11(13)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyRORGVBRRTHXJNU-UHFFFAOYSA-N
XLogP1.50
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-pyridinyl]piperazine-1-carboxylate
CID 109211400
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 4-[2-(phenylcarbamoyl)-4-pyridinyl]piperazine-1-carboxylate
CID 109215966
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
ethyl 4-[3-(aminomethyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 107876783
2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447766
ethyl 4-(3-aminopyrazin-2-yl)piperazine-1-carboxylate
CID 103633734
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 4-[[4-(4-methylpiperidin-1-yl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109205297
[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]-(5-methyl-1,2-benzothiazol-3-yl)methanone
CID 138039119

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate (CID 114011876) is ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccnc(F)c2)CC1.
What is the InChIKey of ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate?
The InChIKey is RORGVBRRTHXJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-18-12(17)16-7-5-15(6-8-16)10-3-4-14-11(13)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate?
ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-4-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 114011876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).