(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid

C34H37NO4S2 — CID 11678946

IUPAC(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1
InChIInChI=1S/C34H37NO4S2/c36-34(37)28-13-7-17-35(21-28)18-8-14-31(32-29(15-19-40-32)24-38-22-26-9-3-1-4-10-26)33-30(16-20-41-33)25-39-23-27-11-5-2-6-12-27/h1-6,9-12,14-16,19-20,28H,7-8,13,17-18,21-25H2,(H,36,37)/t28-/m1/s1
InChIKeyRMCJBBDEHANNHI-MUUNZHRXSA-N
MW587.81 g/mol
LogP7.86
Rot. Bonds14

About (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 11678946) has the molecular formula C34H37NO4S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid
PubChem CID11678946
Molecular FormulaC34H37NO4S2
Molecular Weight587.81 g/mol
Exact Mass587.22
IUPAC Name(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1
InChIInChI=1S/C34H37NO4S2/c36-34(37)28-13-7-17-35(21-28)18-8-14-31(32-29(15-19-40-32)24-38-22-26-9-3-1-4-10-26)33-30(16-20-41-33)25-39-23-27-11-5-2-6-12-27/h1-6,9-12,14-16,19-20,28H,7-8,13,17-18,21-25H2,(H,36,37)/t28-/m1/s1
InChIKeyRMCJBBDEHANNHI-MUUNZHRXSA-N
XLogP7.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid (CID 11678946) is (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1.
What is the InChIKey of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid?
The InChIKey is RMCJBBDEHANNHI-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H37NO4S2/c36-34(37)28-13-7-17-35(21-28)18-8-14-31(32-29(15-19-40-32)24-38-22-26-9-3-1-4-10-26)33-30(16-20-41-33)25-39-23-27-11-5-2-6-12-27/h1-6,9-12,14-16,19-20,28H,7-8,13,17-18,21-25H2,(H,36,37)/t28-/m1/s1.
What are the key properties of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid?
(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 587.81 g/mol, XLogP of 7.86, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 11678946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).