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

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

ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23922643) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-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-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23922643
Molecular Formula	C25H40N2O6
Molecular Weight	464.60 g/mol
Exact Mass	464.29
IUPAC Name	ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCN(C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@]3(CC)CCC12O3)C(C)(C)C
InChI	InChI=1S/C25H40N2O6/c1-8-14-26(23(5,6)7)21(30)19-25-13-12-24(10-3,33-25)18(22(31)32-11-4)17(25)20(29)27(19)16(9-2)15-28/h8,16-19,28H,1,9-15H2,2-7H3/t16-,17-,18+,19?,24-,25?/m0/s1
InChIKey	SVVTYBZTLNPQIZ-SHHWYEDISA-N
XLogP	2.29
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	2.29
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-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-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-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23922643) is ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-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-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-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-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N([C@@H](CC)CO)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,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SVVTYBZTLNPQIZ-SHHWYEDISA-N. The full InChI is InChI=1S/C25H40N2O6/c1-8-14-26(23(5,6)7)21(30)19-25-13-12-24(10-3,33-25)18(22(31)32-11-4)17(25)20(29)27(19)16(9-2)15-28/h8,16-19,28H,1,9-15H2,2-7H3/t16-,17-,18+,19?,24-,25?/m0/s1.

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

ethyl (5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 2.29, 9 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-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23922643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).