methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate

C15H17FN2O3 — CID 99828506

IUPACmethyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)CCCN1Cc1ccc(F)cc1C#N
InChIInChI=1S/C15H17FN2O3/c1-21-15(20)14-13(19)3-2-6-18(14)9-10-4-5-12(16)7-11(10)8-17/h4-5,7,13-14,19H,2-3,6,9H2,1H3/t13-,14+/m0/s1
InChIKeyCPYRVTHSBVZOMX-UONOGXRCSA-N
MW292.31 g/mol
LogP1.20
Rot. Bonds3

About methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate

methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate (PubChem CID 99828506) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
PubChem CID99828506
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Namemethyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](O)CCCN1Cc1ccc(F)cc1C#N
InChIInChI=1S/C15H17FN2O3/c1-21-15(20)14-13(19)3-2-6-18(14)9-10-4-5-12(16)7-11(10)8-17/h4-5,7,13-14,19H,2-3,6,9H2,1H3/t13-,14+/m0/s1
InChIKeyCPYRVTHSBVZOMX-UONOGXRCSA-N
XLogP1.20
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99826384
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
methyl 2-[(2S)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397792
methyl 2-[(2R)-1-[(2-cyano-5-fluorophenyl)methyl]pyrrolidin-2-yl]acetate
CID 129397793
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
methyl (2S,3R)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-hydroxypiperidine-2-carboxylate
CID 129399684
5-fluoro-2-[[(2R)-2-[(3S,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129491594
3-[2-[(2,3-dimethylpiperidin-1-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 62124665
methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate
CID 99826372
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate (CID 99828506) is methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate is COC(=O)[C@H]1[C@@H](O)CCCN1Cc1ccc(F)cc1C#N.
What is the InChIKey of methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate?
The InChIKey is CPYRVTHSBVZOMX-UONOGXRCSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-21-15(20)14-13(19)3-2-6-18(14)9-10-4-5-12(16)7-11(10)8-17/h4-5,7,13-14,19H,2-3,6,9H2,1H3/t13-,14+/m0/s1.
What are the key properties of methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate?
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 99828506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).