tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate

C18H27FN2O2 — CID 169122724

IUPACtert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
SMILESCc1cc(F)ccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C18H27FN2O2/c1-12-10-14(19)6-7-15(12)20-16-8-9-21(11-13(16)2)17(22)23-18(3,4)5/h6-7,10,13,16,20H,8-9,11H2,1-5H3/t13-,16+/m0/s1
InChIKeyOILIALIDMAUPJP-XJKSGUPXSA-N
MW322.42 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate (PubChem CID 169122724) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
PubChem CID169122724
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
SMILESCc1cc(F)ccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C18H27FN2O2/c1-12-10-14(19)6-7-15(12)20-16-8-9-21(11-13(16)2)17(22)23-18(3,4)5/h6-7,10,13,16,20H,8-9,11H2,1-5H3/t13-,16+/m0/s1
InChIKeyOILIALIDMAUPJP-XJKSGUPXSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,4R)-4-(4-fluoro-2-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 169122818
tert-butyl (3R,4R)-4-(4-fluoroanilino)-3-methylpiperidine-1-carboxylate
CID 169123473
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl (3R,4R)-4-(4-chloro-2-methoxyanilino)-3-methylpiperidine-1-carboxylate
CID 169123039
tert-butyl (3S,4S)-3-acetyloxy-4-[5-fluoro-2-(hydroxyamino)anilino]piperidine-1-carboxylate
CID 88874835
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate
CID 156875232
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
tert-butyl (3R,4R)-3-(2,4-difluorophenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990671
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate (CID 169122724) is tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate is Cc1cc(F)ccc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate?
The InChIKey is OILIALIDMAUPJP-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-12-10-14(19)6-7-15(12)20-16-8-9-21(11-13(16)2)17(22)23-18(3,4)5/h6-7,10,13,16,20H,8-9,11H2,1-5H3/t13-,16+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 4.19, 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-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 169122724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).