1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate

C14H24FNO4 — CID 176883382

IUPAC1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@H]1CF
InChIInChI=1S/C14H24FNO4/c1-13(2,3)20-12(18)16-7-6-10(8-15)14(4,9-16)11(17)19-5/h10H,6-9H2,1-5H3/t10-,14-/m1/s1
InChIKeyQNBNHPOFDKLISU-QMTHXVAHSA-N
MW289.35 g/mol
LogP2.39
Rot. Bonds2

About 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate (PubChem CID 176883382) has the molecular formula C14H24FNO4 and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate
PubChem CID176883382
Molecular FormulaC14H24FNO4
Molecular Weight289.35 g/mol
Exact Mass289.17
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@H]1CF
InChIInChI=1S/C14H24FNO4/c1-13(2,3)20-12(18)16-7-6-10(8-15)14(4,9-16)11(17)19-5/h10H,6-9H2,1-5H3/t10-,14-/m1/s1
InChIKeyQNBNHPOFDKLISU-QMTHXVAHSA-N
XLogP2.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate (CID 176883382) is 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate is COC(=O)[C@]1(C)CN(C(=O)OC(C)(C)C)CC[C@@H]1CF.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate?
The InChIKey is QNBNHPOFDKLISU-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H24FNO4/c1-13(2,3)20-12(18)16-7-6-10(8-15)14(4,9-16)11(17)19-5/h10H,6-9H2,1-5H3/t10-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate has a molecular weight of 289.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4S)-4-(fluoromethyl)-3-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 176883382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).