ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809750) has the molecular formula C24H38N2O6 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23809750
Molecular Formula	C24H38N2O6
Molecular Weight	450.58 g/mol
Exact Mass	450.27
IUPAC Name	ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3
InChI	InChI=1S/C24H38N2O6/c1-6-10-14-25(13-7-2)21(29)19-24-12-11-23(8-3,32-24)18(22(30)31-9-4)17(24)20(28)26(19)16(5)15-27/h7,16-19,27H,2,6,8-15H2,1,3-5H3/t16-,17+,18-,19?,23+,24?/m1/s1
InChIKey	HEKXDLSRKAUYQT-WYKTVKMNSA-N
XLogP	1.90
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809750) is ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCCC)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3.

What is the InChIKey of ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is HEKXDLSRKAUYQT-WYKTVKMNSA-N. The full InChI is InChI=1S/C24H38N2O6/c1-6-10-14-25(13-7-2)21(29)19-24-12-11-23(8-3,32-24)18(22(30)31-9-4)17(24)20(28)26(19)16(5)15-27/h7,16-19,27H,2,6,8-15H2,1,3-5H3/t16-,17+,18-,19?,23+,24?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 1.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).