benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate

C16H16FN3O3 — CID 121017645

IUPACbenzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C16H16FN3O3/c17-13-8-18-15(19-9-13)23-14-6-7-20(10-14)16(21)22-11-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2
InChIKeySVMVMZAMCZNVQE-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.41
Rot. Bonds4

About benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate

benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate (PubChem CID 121017645) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
PubChem CID121017645
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Namebenzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Oc2ncc(F)cn2)C1
InChIInChI=1S/C16H16FN3O3/c17-13-8-18-15(19-9-13)23-14-6-7-20(10-14)16(21)22-11-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2
InChIKeySVMVMZAMCZNVQE-UHFFFAOYSA-N
XLogP2.41
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129355253
1-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 139023328
benzyl 3-pyrazin-2-yloxypyrrolidine-1-carboxylate
CID 90636253
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
1-[3-(5-chloropyrimidin-2-yl)oxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 121017797
cyclobutyl-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 129491136
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129491148
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976
2-(benzimidazol-1-yl)-1-[(3R)-3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]ethanone
CID 129355815
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 119100397

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate (CID 121017645) is benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Oc2ncc(F)cn2)C1.
What is the InChIKey of benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is SVMVMZAMCZNVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-13-8-18-15(19-9-13)23-14-6-7-20(10-14)16(21)22-11-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2.
What are the key properties of benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate?
benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 317.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 121017645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).