(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid

C16H20N2O4 — CID 122124801

IUPAC(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-12-14(16(19)20)8-5-11-17(12)10-4-7-13-6-2-3-9-15(13)18(21)22/h2-4,6-7,9,12,14H,5,8,10-11H2,1H3,(H,19,20)/b7-4+/t12-,14-/m1/s1
InChIKeyZNXJMRZCQDNJSR-OWOXYTMYSA-N
MW304.35 g/mol
LogP2.79
Rot. Bonds5

About (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid (PubChem CID 122124801) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid
PubChem CID122124801
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O4/c1-12-14(16(19)20)8-5-11-17(12)10-4-7-13-6-2-3-9-15(13)18(21)22/h2-4,6-7,9,12,14H,5,8,10-11H2,1H3,(H,19,20)/b7-4+/t12-,14-/m1/s1
InChIKeyZNXJMRZCQDNJSR-OWOXYTMYSA-N
XLogP2.79
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-2-carboxylic acid
CID 122040340
(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
CID 757332
1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122125092
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 1376392
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
4-[[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-yl]methyl]morpholine
CID 127265641
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
1-[1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 91943814

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid (CID 122124801) is (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid?
The InChIKey is ZNXJMRZCQDNJSR-OWOXYTMYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12-14(16(19)20)8-5-11-17(12)10-4-7-13-6-2-3-9-15(13)18(21)22/h2-4,6-7,9,12,14H,5,8,10-11H2,1H3,(H,19,20)/b7-4+/t12-,14-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122124801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).