tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate

C11H18FNO3 — CID 97289468

IUPACtert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=O)[C@H](F)C1
InChIInChI=1S/C11H18FNO3/c1-11(2,3)16-10(15)13-5-4-8(7-14)9(12)6-13/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyISILDNBHAGUQFT-RKDXNWHRSA-N
MW231.27 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate (PubChem CID 97289468) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
PubChem CID97289468
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=O)[C@H](F)C1
InChIInChI=1S/C11H18FNO3/c1-11(2,3)16-10(15)13-5-4-8(7-14)9(12)6-13/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyISILDNBHAGUQFT-RKDXNWHRSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4S)-4-ethenoxy-3-fluoropiperidine-1-carboxylate
CID 156538377
tert-butyl (3R,4R)-4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]piperidine-1-carboxylate
CID 129320006
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (3R,4S)-3-fluoro-4-(trideuteriomethoxy)piperidine-1-carboxylate
CID 165390537
tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 170554641
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl 3-fluoro-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 171487599
tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
tert-butyl (3S,4R)-4-formyl-3-(methoxymethoxy)piperidine-1-carboxylate
CID 86657808
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate (CID 97289468) is tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C=O)[C@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate?
The InChIKey is ISILDNBHAGUQFT-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-11(2,3)16-10(15)13-5-4-8(7-14)9(12)6-13/h7-9H,4-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate has a molecular weight of 231.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate is sourced from PubChem (CID 97289468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).