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

C14H25FN2O2 — CID 67240453

IUPACtert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CCCC2)[C@@H](F)C1
InChIInChI=1S/C14H25FN2O2/c1-14(2,3)19-13(18)17-9-6-12(11(15)10-17)16-7-4-5-8-16/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeySVWWGDKFSPRQHL-NWDGAFQWSA-N
MW272.36 g/mol
LogP2.43
Rot. Bonds1

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

tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate (PubChem CID 67240453) has the molecular formula C14H25FN2O2 and a molecular weight of 272.36 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate
PubChem CID67240453
Molecular FormulaC14H25FN2O2
Molecular Weight272.36 g/mol
Exact Mass272.19
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2CCCC2)[C@@H](F)C1
InChIInChI=1S/C14H25FN2O2/c1-14(2,3)19-13(18)17-9-6-12(11(15)10-17)16-7-4-5-8-16/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeySVWWGDKFSPRQHL-NWDGAFQWSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate (CID 67240453) is tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N2CCCC2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate?
The InChIKey is SVWWGDKFSPRQHL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25FN2O2/c1-14(2,3)19-13(18)17-9-6-12(11(15)10-17)16-7-4-5-8-16/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-pyrrolidin-1-ylpiperidine-1-carboxylate has a molecular weight of 272.36 g/mol, XLogP of 2.43, 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-pyrrolidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 67240453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).