ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-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]-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]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25082068) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-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]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	25082068
Molecular Formula	C22H34N2O6
Molecular Weight	422.52 g/mol
Exact Mass	422.24
IUPAC Name	ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-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@@H]3CCC12O3
InChI	InChI=1S/C22H34N2O6/c1-5-8-12-23(11-6-2)20(27)18-22-10-9-15(30-22)16(21(28)29-7-3)17(22)19(26)24(18)14(4)13-25/h6,14-18,25H,2,5,7-13H2,1,3-4H3/t14-,15+,16-,17+,18?,22?/m1/s1
InChIKey	ULVURKCHSBLUCZ-IWAGMJFOSA-N
XLogP	1.12
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	1.12
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]-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]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25082068) is ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-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]-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]-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@@H]3CCC12O3.

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

The InChIKey is ULVURKCHSBLUCZ-IWAGMJFOSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-5-8-12-23(11-6-2)20(27)18-22-10-9-15(30-22)16(21(28)29-7-3)17(22)19(26)24(18)14(4)13-25/h6,14-18,25H,2,5,7-13H2,1,3-4H3/t14-,15+,16-,17+,18?,22?/m1/s1.

What are the key properties of ethyl (5R,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-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]-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 422.52 g/mol, XLogP of 1.12, 10 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]-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 25082068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).