tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate

C15H23FN4O3 — CID 131748365

IUPACtert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](COc2cncnc2N)[C@H](F)C1
InChIInChI=1S/C15H23FN4O3/c1-15(2,3)23-14(21)20-5-4-10(11(16)7-20)8-22-12-6-18-9-19-13(12)17/h6,9-11H,4-5,7-8H2,1-3H3,(H2,17,18,19)/t10-,11+/m0/s1
InChIKeyBEBPNASYBMBVLY-WDEREUQCSA-N
MW326.37 g/mol
LogP2.03
Rot. Bonds3

About tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 131748365) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate
PubChem CID131748365
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Nametert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](COc2cncnc2N)[C@H](F)C1
InChIInChI=1S/C15H23FN4O3/c1-15(2,3)23-14(21)20-5-4-10(11(16)7-20)8-22-12-6-18-9-19-13(12)17/h6,9-11H,4-5,7-8H2,1-3H3,(H2,17,18,19)/t10-,11+/m0/s1
InChIKeyBEBPNASYBMBVLY-WDEREUQCSA-N
XLogP2.03
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
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tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
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tert-butyl (3S,4R)-4-(6-amino-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
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tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
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tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
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tert-butyl (3S,4S)-4-[(2-chloro-4-fluorophenoxy)methyl]-3-methylpiperidine-1-carboxylate
CID 155142093
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
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tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate (CID 131748365) is tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](COc2cncnc2N)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is BEBPNASYBMBVLY-WDEREUQCSA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-15(2,3)23-14(21)20-5-4-10(11(16)7-20)8-22-12-6-18-9-19-13(12)17/h6,9-11H,4-5,7-8H2,1-3H3,(H2,17,18,19)/t10-,11+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 131748365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).