(3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid

C20H25NO3S2 — CID 10788634

IUPAC(3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIInChI=1S/C20H25NO3S2/c1-14-5-10-25-18(14)17(19-15(2)6-11-26-19)13-24-9-8-21-7-3-4-16(12-21)20(22)23/h5-6,10-11,13,16H,3-4,7-9,12H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyLDRYKGXVXNQQTQ-MRXNPFEDSA-N
MW391.56 g/mol
LogP4.63
Rot. Bonds7

About (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid

(3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 10788634) has the molecular formula C20H25NO3S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID10788634
Molecular FormulaC20H25NO3S2
Molecular Weight391.56 g/mol
Exact Mass391.13
IUPAC Name(3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIInChI=1S/C20H25NO3S2/c1-14-5-10-25-18(14)17(19-15(2)6-11-26-19)13-24-9-8-21-7-3-4-16(12-21)20(22)23/h5-6,10-11,13,16H,3-4,7-9,12H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyLDRYKGXVXNQQTQ-MRXNPFEDSA-N
XLogP4.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid (CID 10788634) is (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid is Cc1ccsc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.
What is the InChIKey of (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is LDRYKGXVXNQQTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25NO3S2/c1-14-5-10-25-18(14)17(19-15(2)6-11-26-19)13-24-9-8-21-7-3-4-16(12-21)20(22)23/h5-6,10-11,13,16H,3-4,7-9,12H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 391.56 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10788634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).