propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C16H23NO5 — CID 11878516

IUPACpropyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H23NO5/c1-3-8-21-15(19)12-11-5-6-16(22-11)10-17(7-4-9-20-2)14(18)13(12)16/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12+,13+,16-/m1/s1
InChIKeyWOASBWCMPINWIO-LMOYCYGVSA-N
MW309.36 g/mol
LogP0.76
Rot. Bonds7

About propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11878516) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11878516
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namepropyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H23NO5/c1-3-8-21-15(19)12-11-5-6-16(22-11)10-17(7-4-9-20-2)14(18)13(12)16/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12+,13+,16-/m1/s1
InChIKeyWOASBWCMPINWIO-LMOYCYGVSA-N
XLogP0.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

ethyl (1R,5S,6S,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148416
ethyl (1S,5R,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 663450
propyl (1S,5R,6S,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18556295
propyl 3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3588330
butyl (5R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810235
(1S,5S,6S,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98135371
ethyl (1R,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124837326
2-methylpropyl (1S,5S,6R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 6568044
butyl (1S,5R,6S,7S)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389660
propyl (1S,5R,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174043
propyl (1S,5R,6R,7S)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 21174158
methyl (1R,5S,6R,7S)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11875259

Frequently Asked Questions

What is the IUPAC name of propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11878516) is propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCOC)C[C@]23C=C[C@H]1O3.
What is the InChIKey of propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is WOASBWCMPINWIO-LMOYCYGVSA-N. The full InChI is InChI=1S/C16H23NO5/c1-3-8-21-15(19)12-11-5-6-16(22-11)10-17(7-4-9-20-2)14(18)13(12)16/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12+,13+,16-/m1/s1.
What are the key properties of propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,5R,6R,7R)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11878516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).