methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate

C16H21FN2O6S — CID 9278157

IUPACmethyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O6S/c1-25-16(22)14(10-20)18-15(21)11-3-2-8-19(9-11)26(23,24)13-6-4-12(17)5-7-13/h4-7,11,14,20H,2-3,8-10H2,1H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyZOLAOQGTNHCNEA-BXUZGUMPSA-N
MW388.42 g/mol
LogP-0.12
Rot. Bonds6

About methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate

methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 9278157) has the molecular formula C16H21FN2O6S and a molecular weight of 388.42 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate
PubChem CID9278157
Molecular FormulaC16H21FN2O6S
Molecular Weight388.42 g/mol
Exact Mass388.11
IUPAC Namemethyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H21FN2O6S/c1-25-16(22)14(10-20)18-15(21)11-3-2-8-19(9-11)26(23,24)13-6-4-12(17)5-7-13/h4-7,11,14,20H,2-3,8-10H2,1H3,(H,18,21)/t11-,14-/m1/s1
InChIKeyZOLAOQGTNHCNEA-BXUZGUMPSA-N
XLogP-0.12
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-methylpentanoate
CID 55406804
(3S)-N-[(2R)-butan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40554296
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
(3S)-N-[(2,6-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100800260
(3S)-N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 125075665
(3R)-N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 40961581
1-(4-fluorophenyl)sulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133165865
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
(3S)-N-[(2S,3R)-1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 41025315
1-(4-fluorophenyl)sulfonyl-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119499977
N-[1-(2,4-difluorophenyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 43012696
methyl 3-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]butanoate
CID 3752598

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate (CID 9278157) is methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is ZOLAOQGTNHCNEA-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H21FN2O6S/c1-25-16(22)14(10-20)18-15(21)11-3-2-8-19(9-11)26(23,24)13-6-4-12(17)5-7-13/h4-7,11,14,20H,2-3,8-10H2,1H3,(H,18,21)/t11-,14-/m1/s1.
What are the key properties of methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 388.42 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9278157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).