tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate

C16H27FN4O2 — CID 168728645

IUPACtert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)nn1C
InChIInChI=1S/C16H27FN4O2/c1-11-8-12(19-20(11)5)9-18-14-6-7-21(10-13(14)17)15(22)23-16(2,3)4/h8,13-14,18H,6-7,9-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyIDPQIQVJALWGOF-KGLIPLIRSA-N
MW326.42 g/mol
LogP2.17
Rot. Bonds3

About tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate (PubChem CID 168728645) has the molecular formula C16H27FN4O2 and a molecular weight of 326.42 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate
PubChem CID168728645
Molecular FormulaC16H27FN4O2
Molecular Weight326.42 g/mol
Exact Mass326.21
IUPAC Nametert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)nn1C
InChIInChI=1S/C16H27FN4O2/c1-11-8-12(19-20(11)5)9-18-14-6-7-21(10-13(14)17)15(22)23-16(2,3)4/h8,13-14,18H,6-7,9-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyIDPQIQVJALWGOF-KGLIPLIRSA-N
XLogP2.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate (CID 168728645) is tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate is Cc1cc(CN[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2F)nn1C.
What is the InChIKey of tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is IDPQIQVJALWGOF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27FN4O2/c1-11-8-12(19-20(11)5)9-18-14-6-7-21(10-13(14)17)15(22)23-16(2,3)4/h8,13-14,18H,6-7,9-10H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[(1,5-dimethylpyrazol-3-yl)methylamino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 168728645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).