methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C21H25FN2O4S — CID 137460573

IUPACmethyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C21H25FN2O4S/c1-28-21(25)24-12-6-9-19(23-29(2,26)27)20(24)14-15-10-11-18(22)17(13-15)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19-20,23H,6,9,12,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyBLJFHJXOIYVFGE-PMACEKPBSA-N
MW420.51 g/mol
LogP3.18
Rot. Bonds5

About methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 137460573) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID137460573
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Namemethyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1ccc(F)c(-c2ccccc2)c1
InChIInChI=1S/C21H25FN2O4S/c1-28-21(25)24-12-6-9-19(23-29(2,26)27)20(24)14-15-10-11-18(22)17(13-15)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19-20,23H,6,9,12,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyBLJFHJXOIYVFGE-PMACEKPBSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-Fluoro-phenyl)-2-methanesulfonylamino-ethyl]-piperazine-1-carboxylic acid tert-butyl ester
CID 58786412
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid
CID 69507354
tert-butyl (2S)-2-[2-amino-3-(3,5-difluorophenyl)propyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
CID 70336949
(4-methylphenyl)sulfonyl (3R,4R)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 89912076
4-(4-fluorophenyl)-3-(methanesulfonamido)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 117839973
tert-Butyl 4-(4-fluorophenyl)-5-(methylsulfonamido)-5,6-dihydropyridine-1(2H)-carboxylate
CID 117933012
(4S)-2-(4-fluoro-2-methylphenyl)-4-(1-methylsulfonylpiperazin-1-ium-1-yl)piperidine-1-carboxylic acid
CID 123481010
N-[(2S,3S)-1-acetyl-2-[(3-fluorophenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 129584623
methyl (2R,3R)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460570
Methyl 2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460575
methyl (2R,3R)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460812
methyl (2S,3S)-2-[[3-[4-(difluoromethyl)phenyl]phenyl]methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460814

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 137460573) is methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1Cc1ccc(F)c(-c2ccccc2)c1.
What is the InChIKey of methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is BLJFHJXOIYVFGE-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-28-21(25)24-12-6-9-19(23-29(2,26)27)20(24)14-15-10-11-18(22)17(13-15)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,19-20,23H,6,9,12,14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(4-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 137460573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).