tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate

C17H25FN2O3 — CID 118284892

IUPACtert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2cc(N)ccc2F)C1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-4-5-12(10-20)11-22-15-9-13(19)6-7-14(15)18/h6-7,9,12H,4-5,8,10-11,19H2,1-3H3/t12-/m0/s1
InChIKeyHOOZRSOWWNVYLK-LBPRGKRZSA-N
MW324.40 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 118284892) has the molecular formula C17H25FN2O3 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID118284892
Molecular FormulaC17H25FN2O3
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Nametert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](COc2cc(N)ccc2F)C1
InChIInChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-4-5-12(10-20)11-22-15-9-13(19)6-7-14(15)18/h6-7,9,12H,4-5,8,10-11,19H2,1-3H3/t12-/m0/s1
InChIKeyHOOZRSOWWNVYLK-LBPRGKRZSA-N
XLogP3.43
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 127264139
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159
tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
CID 139421073
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
CID 58146060
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate (CID 118284892) is tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](COc2cc(N)ccc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is HOOZRSOWWNVYLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25FN2O3/c1-17(2,3)23-16(21)20-8-4-5-12(10-20)11-22-15-9-13(19)6-7-14(15)18/h6-7,9,12H,4-5,8,10-11,19H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118284892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).