tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate

C17H25FN2O2 — CID 97056732

IUPACtert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2ccccc2F)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-10-6-7-13(12-20)11-19-15-9-5-4-8-14(15)18/h4-5,8-9,13,19H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyPGUYPXINVIJWMD-CYBMUJFWSA-N
MW308.40 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate (PubChem CID 97056732) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
PubChem CID97056732
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2ccccc2F)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-10-6-7-13(12-20)11-19-15-9-5-4-8-14(15)18/h4-5,8-9,13,19H,6-7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyPGUYPXINVIJWMD-CYBMUJFWSA-N
XLogP3.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 3-[2-(2-aminoanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 130474740
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate (CID 97056732) is tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNc2ccccc2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is PGUYPXINVIJWMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-10-6-7-13(12-20)11-19-15-9-5-4-8-14(15)18/h4-5,8-9,13,19H,6-7,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97056732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).