2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid

C16H18F3NO4 — CID 125458158

IUPAC2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)14-12(9-13(21)22)7-4-8-20(14)15(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,21,22)/t12-,14-/m0/s1
InChIKeyZRLWIKMRXMMKHA-JSGCOSHPSA-N
MW345.32 g/mol
LogP3.44
Rot. Bonds4

About 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid

2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid (PubChem CID 125458158) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
PubChem CID125458158
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)14-12(9-13(21)22)7-4-8-20(14)15(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,21,22)/t12-,14-/m0/s1
InChIKeyZRLWIKMRXMMKHA-JSGCOSHPSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
CID 125458157
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
CID 135014037
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
CID 21051103
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid (CID 125458158) is 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1C(F)(F)F.
What is the InChIKey of 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid?
The InChIKey is ZRLWIKMRXMMKHA-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)14-12(9-13(21)22)7-4-8-20(14)15(23)24-10-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,21,22)/t12-,14-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid?
2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid has a molecular weight of 345.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 125458158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).