(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid

C23H27NO3 — CID 122125092

IUPAC(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-18-22(23(25)26)10-6-16-24(18)15-5-9-19-11-13-21(14-12-19)27-17-20-7-3-2-4-8-20/h2-5,7-9,11-14,18,22H,6,10,15-17H2,1H3,(H,25,26)/b9-5+/t18-,22-/m1/s1
InChIKeyDIMHKDDFNCFJCG-LCRWNDGBSA-N
MW365.47 g/mol
LogP4.46
Rot. Bonds7

About (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid (PubChem CID 122125092) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
PubChem CID122125092
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C/C=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c1-18-22(23(25)26)10-6-16-24(18)15-5-9-19-11-13-21(14-12-19)27-17-20-7-3-2-4-8-20/h2-5,7-9,11-14,18,22H,6,10,15-17H2,1H3,(H,25,26)/b9-5+/t18-,22-/m1/s1
InChIKeyDIMHKDDFNCFJCG-LCRWNDGBSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-2-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122124801
3-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylic acid
CID 122046172
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
3,3-dimethyl-2-oxo-5-[2-[5-(4-phenylmethoxyphenyl)pent-4-enoyl]pyrrolidin-1-yl]pentanal
CID 173253783
N-[4-(4-phenylmethoxyphenyl)but-3-enyl]acetamide
CID 170489660
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
3-(4-phenylmethoxyphenyl)prop-2-enoyl chloride
CID 86156285
(2R)-1-[2-(4-phenylmethoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370502
(1E,4E)-1,5-bis(4-phenylmethoxyphenyl)penta-1,4-dien-3-one
CID 6475153
1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid
CID 23121598
(2S,3S)-2-methyl-1-(2-methyl-3-phenylpropyl)piperidine-3-carboxylic acid
CID 122124952
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid (CID 122125092) is (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C/C=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid?
The InChIKey is DIMHKDDFNCFJCG-LCRWNDGBSA-N. The full InChI is InChI=1S/C23H27NO3/c1-18-22(23(25)26)10-6-16-24(18)15-5-9-19-11-13-21(14-12-19)27-17-20-7-3-2-4-8-20/h2-5,7-9,11-14,18,22H,6,10,15-17H2,1H3,(H,25,26)/b9-5+/t18-,22-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid has a molecular weight of 365.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122125092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).