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

C18H18ClNO4 — CID 124714686

IUPACpropan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C18H18ClNO4/c1-10(2)23-17(22)14-13-6-7-18(24-13)9-20(16(21)15(14)18)12-5-3-4-11(19)8-12/h3-8,10,13-15H,9H2,1-2H3/t13-,14-,15+,18+/m1/s1
InChIKeyMPGBRPAZRZFXGY-BSXFFOKHSA-N
MW347.80 g/mol
LogP2.58
Rot. Bonds3

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

propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124714686) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124714686
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namepropan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCC(C)OC(=O)[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C18H18ClNO4/c1-10(2)23-17(22)14-13-6-7-18(24-13)9-20(16(21)15(14)18)12-5-3-4-11(19)8-12/h3-8,10,13-15H,9H2,1-2H3/t13-,14-,15+,18+/m1/s1
InChIKeyMPGBRPAZRZFXGY-BSXFFOKHSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6R,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23314794
propan-2-yl (1S,5R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 154808652
propan-2-yl (1S,5R,6R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 754366
propan-2-yl (1S,5R,6R,7S)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310370
propan-2-yl (1R,5S,6R,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 906467
propan-2-yl (1R,5R,6S,7S)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 906464
propan-2-yl (5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 91654052
methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
propan-2-yl (1R,5R,6R,7S)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163017828
methyl (1S,5R,6R,7S)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310376
methyl (1S,5R,6S,7R)-3-(4-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11870098
2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874811

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124714686) is propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-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 (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-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(=O)N(c3cccc(Cl)c3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is MPGBRPAZRZFXGY-BSXFFOKHSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-10(2)23-17(22)14-13-6-7-18(24-13)9-20(16(21)15(14)18)12-5-3-4-11(19)8-12/h3-8,10,13-15H,9H2,1-2H3/t13-,14-,15+,18+/m1/s1.
What are the key properties of propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R,5R,6S,7R)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124714686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).