(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

About (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 25076198) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	25076198
Molecular Formula	C22H33N3O7
Molecular Weight	451.52 g/mol
Exact Mass	451.23
IUPAC Name	(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(CCN1CCOCC1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12O3
InChI	InChI=1S/C22H33N3O7/c1-3-6-24(8-7-23-9-11-31-12-10-23)20(28)18-22-5-4-15(32-22)16(21(29)30)17(22)19(27)25(18)14(2)13-26/h3,14-18,26H,1,4-13H2,2H3,(H,29,30)/t14-,15+,16-,17+,18?,22?/m1/s1
InChIKey	YLZVYQKCZLTVNC-IWAGMJFOSA-N
XLogP	-0.83
TPSA	119.85 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 25076198) is (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(CCN1CCOCC1)C(=O)C1N([C@H](C)CO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CCC12O3.

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

The InChIKey is YLZVYQKCZLTVNC-IWAGMJFOSA-N. The full InChI is InChI=1S/C22H33N3O7/c1-3-6-24(8-7-23-9-11-31-12-10-23)20(28)18-22-5-4-15(32-22)16(21(29)30)17(22)19(27)25(18)14(2)13-26/h3,14-18,26H,1,4-13H2,2H3,(H,29,30)/t14-,15+,16-,17+,18?,22?/m1/s1.

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

(5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 451.52 g/mol, XLogP of -0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 25076198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).