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

C14H25FN2O3 — CID 97289992

IUPACtert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
SMILESCC(=O)NC[C@]1(C)CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C14H25FN2O3/c1-10(18)16-9-14(5)6-7-17(8-11(14)15)12(19)20-13(2,3)4/h11H,6-9H2,1-5H3,(H,16,18)/t11-,14-/m0/s1
InChIKeyGSRZGIAJWCWOPW-FZMZJTMJSA-N
MW288.36 g/mol
LogP2.11
Rot. Bonds2

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

tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate (PubChem CID 97289992) has the molecular formula C14H25FN2O3 and a molecular weight of 288.36 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
PubChem CID97289992
Molecular FormulaC14H25FN2O3
Molecular Weight288.36 g/mol
Exact Mass288.18
IUPAC Nametert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
SMILESCC(=O)NC[C@]1(C)CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C14H25FN2O3/c1-10(18)16-9-14(5)6-7-17(8-11(14)15)12(19)20-13(2,3)4/h11H,6-9H2,1-5H3,(H,16,18)/t11-,14-/m0/s1
InChIKeyGSRZGIAJWCWOPW-FZMZJTMJSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl (3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 124523455
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl (5R,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate;tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 159222803
tert-butyl 6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90176680
tert-butyl (5S,6R)-6-fluoro-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 90183866
tert-butyl (3R,4R)-4-cyclopropyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 118668070
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
CID 63302878
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
CID 165433830
tert-butyl 3-(2-aminoethyl)-4-fluoro-4-methylpiperidine-1-carboxylate
CID 131997090

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate (CID 97289992) is tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate is CC(=O)NC[C@]1(C)CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
The InChIKey is GSRZGIAJWCWOPW-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H25FN2O3/c1-10(18)16-9-14(5)6-7-17(8-11(14)15)12(19)20-13(2,3)4/h11H,6-9H2,1-5H3,(H,16,18)/t11-,14-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate has a molecular weight of 288.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(acetamidomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 97289992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).