ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

About ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 42456535) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name	ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
PubChem CID	42456535
Molecular Formula	C27H31NO5
Molecular Weight	449.55 g/mol
Exact Mass	449.22
IUPAC Name	ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILES	CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1
InChI	InChI=1S/C27H31NO5/c1-4-32-25(30)27(16-8-12-21-10-6-5-7-11-21)17-9-19-28(20-27)24(29)23-14-13-22(33-23)15-18-26(2,3)31/h5-8,10-14,31H,4,9,16-17,19-20H2,1-3H3/b12-8+/t27-/m1/s1
InChIKey	QOCGFCGRLNKGBX-SQFSSCTGSA-N
XLogP	4.29
TPSA	79.98 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 42456535) is ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1.

What is the InChIKey of ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The InChIKey is QOCGFCGRLNKGBX-SQFSSCTGSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-32-25(30)27(16-8-12-21-10-6-5-7-11-21)17-9-19-28(20-27)24(29)23-14-13-22(33-23)15-18-26(2,3)31/h5-8,10-14,31H,4,9,16-17,19-20H2,1-3H3/b12-8+/t27-/m1/s1.

What are the key properties of ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 42456535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).