(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C13H13F3N2O4 — CID 51984220

IUPAC(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)10-6-9(18(21)22)3-4-11(10)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)/t8-/m1/s1
InChIKeyMDLFKEHLYDIDFI-MRVPVSSYSA-N
MW318.25 g/mol
LogP2.91
Rot. Bonds3

About (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 51984220) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID51984220
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)10-6-9(18(21)22)3-4-11(10)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)/t8-/m1/s1
InChIKeyMDLFKEHLYDIDFI-MRVPVSSYSA-N
XLogP2.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
2-[4-nitro-2-(trifluoromethyl)phenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133305746
1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrazol-1-ylpiperidine
CID 133275718
N-[1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-yl]cyclopropanecarboxamide
CID 47072294
1-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylpyrrolidin-3-amine
CID 133301456
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 55987366
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 97169191
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 51984220) is (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)C1.
What is the InChIKey of (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is MDLFKEHLYDIDFI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)10-6-9(18(21)22)3-4-11(10)17-5-1-2-8(7-17)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)/t8-/m1/s1.
What are the key properties of (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51984220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).