tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate

C17H25FN2O2 — CID 123134884

IUPACtert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)[C@@H](Cc2cccc(F)c2)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-8-7-15(19)13(11-20)9-12-5-4-6-14(18)10-12/h4-6,10,13,15H,7-9,11,19H2,1-3H3/t13-,15+/m0/s1
InChIKeyJYBUWHBWRVNOJE-DZGCQCFKSA-N
MW308.40 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 123134884) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID123134884
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)[C@@H](Cc2cccc(F)c2)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-8-7-15(19)13(11-20)9-12-5-4-6-14(18)10-12/h4-6,10,13,15H,7-9,11,19H2,1-3H3/t13-,15+/m0/s1
InChIKeyJYBUWHBWRVNOJE-DZGCQCFKSA-N
XLogP2.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl 3-[(3-bromo-4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928486
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl 4-amino-3-(2,2,2-trifluoroethyl)piperidine-1-carboxylate
CID 84812421
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
tert-butyl 4-[N'-[(3-fluorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111044150
tert-butyl (3R,4S)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566650
tert-butyl (3R,4R)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566651

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate (CID 123134884) is tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N)[C@@H](Cc2cccc(F)c2)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is JYBUWHBWRVNOJE-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-8-7-15(19)13(11-20)9-12-5-4-6-14(18)10-12/h4-6,10,13,15H,7-9,11,19H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-amino-3-[(3-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123134884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).