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

C16H23NO4 — CID 11907490

IUPACpropyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-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([C@@H](C)CC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H23NO4/c1-4-8-20-15(19)12-11-6-7-16(21-11)9-17(10(3)5-2)14(18)13(12)16/h6-7,10-13H,4-5,8-9H2,1-3H3/t10-,11+,12+,13-,16+/m0/s1
InChIKeyKTPGBONFTJRHGT-SUNOKAMTSA-N
MW293.36 g/mol
LogP1.52
Rot. Bonds5

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

propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 11907490) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID11907490
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namepropyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-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([C@@H](C)CC)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C16H23NO4/c1-4-8-20-15(19)12-11-6-7-16(21-11)9-17(10(3)5-2)14(18)13(12)16/h6-7,10-13H,4-5,8-9H2,1-3H3/t10-,11+,12+,13-,16+/m0/s1
InChIKeyKTPGBONFTJRHGT-SUNOKAMTSA-N
XLogP1.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

propyl (1R,5S,6R,7R)-4-oxo-3-[(1S)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98144193
propyl (1R,5S,6S,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100809892
propyl (1R,5S,6R,7R)-3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 100809893
propyl (1S,5R,6R,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18389857
(1S,5S,6R,7R)-3-[(2R)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088157
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 (1R,5R,6R,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163065515
butyl (1R,5R,6S,7S)-4-oxo-3-[(1R)-1-phenylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163065514
propyl (5S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810174
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,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350505

Frequently Asked Questions

What is the IUPAC name of propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 11907490) is propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-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,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-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([C@@H](C)CC)C[C@]23C=C[C@H]1O3.
What is the InChIKey of propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is KTPGBONFTJRHGT-SUNOKAMTSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-8-20-15(19)12-11-6-7-16(21-11)9-17(10(3)5-2)14(18)13(12)16/h6-7,10-13H,4-5,8-9H2,1-3H3/t10-,11+,12+,13-,16+/m0/s1.
What are the key properties of propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (1S,5R,6S,7R)-3-[(2S)-butan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 11907490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).