ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C22H27FN2O4S — CID 137461392

IUPACethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C22H27FN2O4S/c1-3-29-22(26)25-14-8-13-19(24-30(2,27)28)20(25)15-17-11-7-12-18(21(17)23)16-9-5-4-6-10-16/h4-7,9-12,19-20,24H,3,8,13-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyKAHRIZUAFLHKQK-WOJBJXKFSA-N
MW434.53 g/mol
LogP3.57
Rot. Bonds6

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

ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 137461392) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID137461392
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Nameethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C22H27FN2O4S/c1-3-29-22(26)25-14-8-13-19(24-30(2,27)28)20(25)15-17-11-7-12-18(21(17)23)16-9-5-4-6-10-16/h4-7,9-12,19-20,24H,3,8,13-15H2,1-2H3/t19-,20-/m1/s1
InChIKeyKAHRIZUAFLHKQK-WOJBJXKFSA-N
XLogP3.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137460984
2,2-difluoroethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462199
2,2,2-trifluoroethyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461560
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
cyclopropylmethyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461385
methyl 3-(methanesulfonamido)-2-[[3-(2-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137462140
2-methylpropyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461277
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
oxolan-2-ylmethyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461161
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
N-[1-butanoyl-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 147041468

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 137461392) is ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is CCOC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(-c2ccccc2)c1F.
What is the InChIKey of ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is KAHRIZUAFLHKQK-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-3-29-22(26)25-14-8-13-19(24-30(2,27)28)20(25)15-17-11-7-12-18(21(17)23)16-9-5-4-6-10-16/h4-7,9-12,19-20,24H,3,8,13-15H2,1-2H3/t19-,20-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-[(2-fluoro-3-phenylphenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 137461392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).