(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid

C15H17F3N2O7 — CID 66870406

IUPAC(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@H](O)CN1
InChIInChI=1S/C13H16N2O5.C2HF3O2/c16-11-5-6-12(14-7-11)13(17)20-8-9-1-3-10(4-2-9)15(18)19;3-2(4,5)1(6)7/h1-4,11-12,14,16H,5-8H2;(H,6,7)/t11-,12-;/m1./s1
InChIKeyYCYPQNSMLKQVGF-MNMPKAIFSA-N
MW394.30 g/mol
LogP1.38
Rot. Bonds4

About (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid

(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 66870406) has the molecular formula C15H17F3N2O7 and a molecular weight of 394.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID66870406
Molecular FormulaC15H17F3N2O7
Molecular Weight394.30 g/mol
Exact Mass394.10
IUPAC Name(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@H](O)CN1
InChIInChI=1S/C13H16N2O5.C2HF3O2/c16-11-5-6-12(14-7-11)13(17)20-8-9-1-3-10(4-2-9)15(18)19;3-2(4,5)1(6)7/h1-4,11-12,14,16H,5-8H2;(H,6,7)/t11-,12-;/m1./s1
InChIKeyYCYPQNSMLKQVGF-MNMPKAIFSA-N
XLogP1.38
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2R,5S)-5-benzamidopiperidine-2-carboxylate
CID 66871344
(4-nitrophenyl)methyl (2S)-2-(azetidin-3-ylcarbamoyl)pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 70277002
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(4-nitrophenyl)methyl N-[N'-[3-(azetidin-3-ylamino)-3-oxopropyl]-N-[(4-nitrophenyl)methoxycarbonyl]carbamimidoyl]carbamate;2,2,2-trifluoroacetic acid
CID 18699736
(4-chlorophenyl)methyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 65126834
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid (CID 66870406) is (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(OCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@H](O)CN1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YCYPQNSMLKQVGF-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H16N2O5.C2HF3O2/c16-11-5-6-12(14-7-11)13(17)20-8-9-1-3-10(4-2-9)15(18)19;3-2(4,5)1(6)7/h1-4,11-12,14,16H,5-8H2;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid?
(4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 394.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,5R)-5-hydroxypiperidine-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66870406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).