(1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C20H24N2O4S — CID 100807206

IUPAC(1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(Nc1sccc1C(=O)N1CCCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C20H24N2O4S/c23-17(15-12-4-6-13(7-5-12)16(15)20(25)26)21-18-14(8-11-27-18)19(24)22-9-2-1-3-10-22/h4,6,8,11-13,15-16H,1-3,5,7,9-10H2,(H,21,23)(H,25,26)/t12-,13-,15-,16+/m0/s1
InChIKeyIPNHNTCVZFLVFR-DARAHFNDSA-N
MW388.49 g/mol
LogP3.23
Rot. Bonds4

About (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 100807206) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID100807206
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(Nc1sccc1C(=O)N1CCCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C20H24N2O4S/c23-17(15-12-4-6-13(7-5-12)16(15)20(25)26)21-18-14(8-11-27-18)19(24)22-9-2-1-3-10-22/h4,6,8,11-13,15-16H,1-3,5,7,9-10H2,(H,21,23)(H,25,26)/t12-,13-,15-,16+/m0/s1
InChIKeyIPNHNTCVZFLVFR-DARAHFNDSA-N
XLogP3.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 100807206) is (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(Nc1sccc1C(=O)N1CCCCC1)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is IPNHNTCVZFLVFR-DARAHFNDSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-17(15-12-4-6-13(7-5-12)16(15)20(25)26)21-18-14(8-11-27-18)19(24)22-9-2-1-3-10-22/h4,6,8,11-13,15-16H,1-3,5,7,9-10H2,(H,21,23)(H,25,26)/t12-,13-,15-,16+/m0/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[3-(piperidine-1-carbonyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 100807206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).