benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate

C21H22FN3O2 — CID 57475597

IUPACbenzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@](C#N)(Nc2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-16-13-21(15-23,24-19-9-5-8-18(22)12-19)10-11-25(16)20(26)27-14-17-6-3-2-4-7-17/h2-9,12,16,24H,10-11,13-14H2,1H3/t16-,21+/m0/s1
InChIKeyKTEGGOXSIVMIRM-HRAATJIYSA-N
MW367.42 g/mol
LogP4.32
Rot. Bonds4

About benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate

benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate (PubChem CID 57475597) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
PubChem CID57475597
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Namebenzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@](C#N)(Nc2cccc(F)c2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-16-13-21(15-23,24-19-9-5-8-18(22)12-19)10-11-25(16)20(26)27-14-17-6-3-2-4-7-17/h2-9,12,16,24H,10-11,13-14H2,1H3/t16-,21+/m0/s1
InChIKeyKTEGGOXSIVMIRM-HRAATJIYSA-N
XLogP4.32
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 69409369
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate
CID 58157882
benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate
CID 66790139
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 (3aS,8bR)-8b-cyano-6-fluoro-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
CID 102231221
1-cyclopropyl-3-(3-fluoroanilino)pyrrolidine-3-carbonitrile
CID 55139666
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate (CID 57475597) is benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@](C#N)(Nc2cccc(F)c2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate?
The InChIKey is KTEGGOXSIVMIRM-HRAATJIYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-16-13-21(15-23,24-19-9-5-8-18(22)12-19)10-11-25(16)20(26)27-14-17-6-3-2-4-7-17/h2-9,12,16,24H,10-11,13-14H2,1H3/t16-,21+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate?
benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 57475597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).