tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate

C14H20FN3O2 — CID 139490789

IUPACtert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)18-5-4-10(9-18)6-12-16-7-11(15)8-17-12/h7-8,10H,4-6,9H2,1-3H3/t10-/m0/s1
InChIKeyQSVFPNBXBGNRKG-JTQLQIEISA-N
MW281.33 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 139490789) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID139490789
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Nametert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(F)cn2)C1
InChIInChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)18-5-4-10(9-18)6-12-16-7-11(15)8-17-12/h7-8,10H,4-6,9H2,1-3H3/t10-/m0/s1
InChIKeyQSVFPNBXBGNRKG-JTQLQIEISA-N
XLogP2.42
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 3-[(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
CID 59418325
Tert-butyl 3-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 68403800
Tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 129958740
Tert-butyl 4-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate
CID 133553044
Tert-butyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 129958742
Tert-butyl 2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 132343923
Tert-butyl 3-[(5-bromopyrimidin-2-yl)methyl]azetidine-1-carboxylate
CID 165604223
8-{[2-(Methoxymethyl)pyrimidin-5-YL]methyl}-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70766438
3-[(2S)-pentan-2-yl]-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95875056
tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
CID 164632954
tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729881
Tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate (CID 139490789) is tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QSVFPNBXBGNRKG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-14(2,3)20-13(19)18-5-4-10(9-18)6-12-16-7-11(15)8-17-12/h7-8,10H,4-6,9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139490789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).