tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate

C17H25FN2O3 — CID 95566620

IUPACtert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)cc1F
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-7-12(14(19)10-20)11-5-6-15(22-4)13(18)9-11/h5-6,9,12,14H,7-8,10,19H2,1-4H3/t12-,14-/m1/s1
InChIKeyQDYHKYUYQAKZIN-TZMCWYRMSA-N
MW324.40 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 95566620) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID95566620
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)cc1F
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-7-12(14(19)10-20)11-5-6-15(22-4)13(18)9-11/h5-6,9,12,14H,7-8,10,19H2,1-4H3/t12-,14-/m1/s1
InChIKeyQDYHKYUYQAKZIN-TZMCWYRMSA-N
XLogP2.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4S)-3-amino-4-(3-fluoro-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 170905133
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224
tert-butyl (3S,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566719
tert-butyl (3R,4S)-3-amino-4-(3,5-dimethylphenyl)piperidine-1-carboxylate
CID 95566717
1-[4-amino-3-(3-fluoro-4-methoxyphenyl)piperidin-1-yl]ethanone
CID 82625034

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate (CID 95566620) is tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate is COc1ccc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2N)cc1F.
What is the InChIKey of tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is QDYHKYUYQAKZIN-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-7-12(14(19)10-20)11-5-6-15(22-4)13(18)9-11/h5-6,9,12,14H,7-8,10,19H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-amino-4-(3-fluoro-4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 95566620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).