propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

About propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 99719518) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name	propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID	99719518
Molecular Formula	C17H23NO5
Molecular Weight	321.37 g/mol
Exact Mass	321.16
IUPAC Name	propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILES	CC(C)OC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(C[C@@H]4CCCO4)C(=O)[C@@H]13)O2
InChI	InChI=1S/C17H23NO5/c1-10(2)22-16(20)13-12-5-6-17(23-12)9-18(15(19)14(13)17)8-11-4-3-7-21-11/h5-6,10-14H,3-4,7-9H2,1-2H3/t11-,12+,13+,14+,17-/m0/s1
InChIKey	ODFODHMLWHLQBT-JQIDMEAISA-N
XLogP	0.90
TPSA	65.07 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.37
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The IUPAC name of propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 99719518) is propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

What is the SMILES notation for propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The canonical SMILES for propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CC(C)OC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(C[C@@H]4CCCO4)C(=O)[C@@H]13)O2.

What is the InChIKey of propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

The InChIKey is ODFODHMLWHLQBT-JQIDMEAISA-N. The full InChI is InChI=1S/C17H23NO5/c1-10(2)22-16(20)13-12-5-6-17(23-12)9-18(15(19)14(13)17)8-11-4-3-7-21-11/h5-6,10-14H,3-4,7-9H2,1-2H3/t11-,12+,13+,14+,17-/m0/s1.

What are the key properties of propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?

propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1R,5S,6S,7R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 99719518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).