tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate

C19H29FN2O2 — CID 167457024

IUPACtert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
SMILESCC(C)c1ccccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C19H29FN2O2/c1-13(2)14-8-6-7-9-16(14)21-17-10-11-22(12-15(17)20)18(23)24-19(3,4)5/h6-9,13,15,17,21H,10-12H2,1-5H3/t15-,17-/m1/s1
InChIKeyZTDVXMSOTWQYPK-NVXWUHKLSA-N
MW336.45 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate

tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate (PubChem CID 167457024) has the molecular formula C19H29FN2O2 and a molecular weight of 336.45 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
PubChem CID167457024
Molecular FormulaC19H29FN2O2
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Nametert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
SMILESCC(C)c1ccccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F
InChIInChI=1S/C19H29FN2O2/c1-13(2)14-8-6-7-9-16(14)21-17-10-11-22(12-15(17)20)18(23)24-19(3,4)5/h6-9,13,15,17,21H,10-12H2,1-5H3/t15-,17-/m1/s1
InChIKeyZTDVXMSOTWQYPK-NVXWUHKLSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
tert-butyl (3S)-3-fluoro-4-(2-methylhydrazinyl)piperidine-1-carboxylate
CID 170194480
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019
tert-butyl (3S,4R)-3-fluoro-4-[[2-(sulfanylidenemethylidene)-1-(2,2,2-trifluoroethyl)-3H-indol-4-yl]amino]piperidine-1-carboxylate
CID 176523825
tert-butyl 4-[5-(benzenesulfonyl)-2-(2-chloroethoxy)anilino]-3-fluoropiperidine-1-carboxylate
CID 137481778
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl (3S,4R)-4-[[2-carbamothioyl-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 157047571
tert-butyl N-[3-(2-propan-2-ylanilino)cyclopentyl]carbamate
CID 103719611
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl (3S,4R)-4-[[5-carbamoyl-2-[(4-phenylsulfanylphenyl)methyl]-4-pyridinyl]amino]-3-fluoropiperidine-1-carboxylate
CID 58440317
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 4-[[3-(2-chlorophenoxy)-2,2-dimethylpropanoyl]amino]-3-fluoropiperidine-1-carboxylate
CID 175540045

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate (CID 167457024) is tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate is CC(C)c1ccccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1F.
What is the InChIKey of tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate?
The InChIKey is ZTDVXMSOTWQYPK-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H29FN2O2/c1-13(2)14-8-6-7-9-16(14)21-17-10-11-22(12-15(17)20)18(23)24-19(3,4)5/h6-9,13,15,17,21H,10-12H2,1-5H3/t15-,17-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate has a molecular weight of 336.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 167457024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).