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

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

ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922545) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23922545
Molecular Formula	C29H40N2O6
Molecular Weight	512.65 g/mol
Exact Mass	512.29
IUPAC Name	ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)C(C)(C)C
InChI	InChI=1S/C29H40N2O6/c1-7-17-30(27(4,5)6)25(34)23-29-16-15-28(8-2,37-29)22(26(35)36-9-3)21(29)24(33)31(23)20(18-32)19-13-11-10-12-14-19/h7,10-14,20-23,32H,1,8-9,15-18H2,2-6H3/t20-,21+,22+,23?,28-,29?/m1/s1
InChIKey	UMKOXMLJDCSLSK-RFWCJHEQSA-N
XLogP	3.25
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.25
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,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922545) is ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(CC)CCC12O3)C(C)(C)C.

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

The InChIKey is UMKOXMLJDCSLSK-RFWCJHEQSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-7-17-30(27(4,5)6)25(34)23-29-16-15-28(8-2,37-29)22(26(35)36-9-3)21(29)24(33)31(23)20(18-32)19-13-11-10-12-14-19/h7,10-14,20-23,32H,1,8-9,15-18H2,2-6H3/t20-,21+,22+,23?,28-,29?/m1/s1.

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

ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).