benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate

C22H24FNO3 — CID 58432875

IUPACbenzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@](C=O)(Cc2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-17-13-22(16-25,14-19-8-5-9-20(23)12-19)10-11-24(17)21(26)27-15-18-6-3-2-4-7-18/h2-9,12,16-17H,10-11,13-15H2,1H3/t17-,22-/m0/s1
InChIKeyOJLZTQGYNDODCM-JTSKRJEESA-N
MW369.44 g/mol
LogP4.37
Rot. Bonds5

About benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate

benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate (PubChem CID 58432875) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
PubChem CID58432875
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Namebenzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@](C=O)(Cc2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-17-13-22(16-25,14-19-8-5-9-20(23)12-19)10-11-24(17)21(26)27-15-18-6-3-2-4-7-18/h2-9,12,16-17H,10-11,13-15H2,1H3/t17-,22-/m0/s1
InChIKeyOJLZTQGYNDODCM-JTSKRJEESA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-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

benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58157924
benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 77295615
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432871
benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate
CID 86686857
benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate
CID 58157882
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R,3S)-3-(difluoromethyl)-2-methyl-3-prop-2-enylpyrrolidine-1-carboxylate
CID 155793169

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate (CID 58432875) is benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@](C=O)(Cc2cccc(F)c2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate?
The InChIKey is OJLZTQGYNDODCM-JTSKRJEESA-N. The full InChI is InChI=1S/C22H24FNO3/c1-17-13-22(16-25,14-19-8-5-9-20(23)12-19)10-11-24(17)21(26)27-15-18-6-3-2-4-7-18/h2-9,12,16-17H,10-11,13-15H2,1H3/t17-,22-/m0/s1.
What are the key properties of benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate?
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58432875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).