dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate

C16H16ClNO5 — CID 127040149

IUPACdimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccccc3Cl)[C@H]21
InChIInChI=1S/C16H16ClNO5/c1-21-15(19)9-7-10(16(20)22-2)14-12(9)13(18-23-14)8-5-3-4-6-11(8)17/h3-6,9-10,12,14H,7H2,1-2H3/t9-,10+,12+,14+/m0/s1
InChIKeySXUCNWXEHXNODJ-UZWIWUQPSA-N
MW337.76 g/mol
LogP2.04
Rot. Bonds3

About dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate

dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (PubChem CID 127040149) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
PubChem CID127040149
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Namedimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccccc3Cl)[C@H]21
InChIInChI=1S/C16H16ClNO5/c1-21-15(19)9-7-10(16(20)22-2)14-12(9)13(18-23-14)8-5-3-4-6-11(8)17/h3-6,9-10,12,14H,7H2,1-2H3/t9-,10+,12+,14+/m0/s1
InChIKeySXUCNWXEHXNODJ-UZWIWUQPSA-N
XLogP2.04
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The IUPAC name of dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate (CID 127040149) is dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The canonical SMILES for dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccccc3Cl)[C@H]21.
What is the InChIKey of dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
The InChIKey is SXUCNWXEHXNODJ-UZWIWUQPSA-N. The full InChI is InChI=1S/C16H16ClNO5/c1-21-15(19)9-7-10(16(20)22-2)14-12(9)13(18-23-14)8-5-3-4-6-11(8)17/h3-6,9-10,12,14H,7H2,1-2H3/t9-,10+,12+,14+/m0/s1.
What are the key properties of dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate?
dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate has a molecular weight of 337.76 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,4S,6R,6aS)-3-(2-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylate is sourced from PubChem (CID 127040149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).