tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

C17H22FNO3 — CID 95566777

IUPACtert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C17H22FNO3/c1-11-9-12(18)5-6-13(11)14-7-8-19(10-15(14)20)16(21)22-17(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3/t14-/m0/s1
InChIKeyBWDWDKRDUFJOCT-AWEZNQCLSA-N
MW307.37 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate (PubChem CID 95566777) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
PubChem CID95566777
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C17H22FNO3/c1-11-9-12(18)5-6-13(11)14-7-8-19(10-15(14)20)16(21)22-17(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3/t14-/m0/s1
InChIKeyBWDWDKRDUFJOCT-AWEZNQCLSA-N
XLogP3.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-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 (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl (4S)-4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566705
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 (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724
tert-butyl 5-(4-fluoro-2-methylphenyl)-2-oxo-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151627135

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate (CID 95566777) is tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate is Cc1cc(F)ccc1[C@@H]1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
The InChIKey is BWDWDKRDUFJOCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-11-9-12(18)5-6-13(11)14-7-8-19(10-15(14)20)16(21)22-17(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate?
tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 95566777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).