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

C16H23NO4 — CID 18390720

IUPACpropan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)OC(C)C)[C@H]3C1=O
InChIInChI=1S/C16H23NO4/c1-4-5-8-17-9-16-7-6-11(21-16)12(13(16)14(17)18)15(19)20-10(2)3/h6-7,10-13H,4-5,8-9H2,1-3H3/t11-,12-,13-,16+/m0/s1
InChIKeyWRUVYAAJEWEACU-WFGGJUAMSA-N
MW293.36 g/mol
LogP1.52
Rot. Bonds5

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

propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 18390720) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID18390720
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namepropan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)OC(C)C)[C@H]3C1=O
InChIInChI=1S/C16H23NO4/c1-4-5-8-17-9-16-7-6-11(21-16)12(13(16)14(17)18)15(19)20-10(2)3/h6-7,10-13H,4-5,8-9H2,1-3H3/t11-,12-,13-,16+/m0/s1
InChIKeyWRUVYAAJEWEACU-WFGGJUAMSA-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 propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 (5R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810235
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
propan-2-yl (1S,5R,6R,7R)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 1496650
(1R,5S,6S,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 22851922
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
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
propan-2-yl (1S,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7083121
propan-2-yl (1R,5S,6R,7R)-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350456
propan-2-yl (1R,5S,6S,7R)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310358
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 18390720) is propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCCCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)OC(C)C)[C@H]3C1=O.
What is the InChIKey of propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is WRUVYAAJEWEACU-WFGGJUAMSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-5-8-17-9-16-7-6-11(21-16)12(13(16)14(17)18)15(19)20-10(2)3/h6-7,10-13H,4-5,8-9H2,1-3H3/t11-,12-,13-,16+/m0/s1.
What are the key properties of propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propan-2-yl (1S,5R,6R,7S)-3-butyl-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 propan-2-yl (1S,5R,6R,7S)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 18390720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).