(2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C20H20ClNO4 — CID 10833182

IUPAC(2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOc1ccc([C@]23CCC(=O)N2C[C@@H](COc2ccc(Cl)cc2)O3)cc1
InChIInChI=1S/C20H20ClNO4/c1-24-16-6-2-14(3-7-16)20-11-10-19(23)22(20)12-18(26-20)13-25-17-8-4-15(21)5-9-17/h2-9,18H,10-13H2,1H3/t18-,20+/m0/s1
InChIKeyIVWCPBRJGXYFNI-AZUAARDMSA-N
MW373.84 g/mol
LogP3.60
Rot. Bonds5

About (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10833182) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10833182
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOc1ccc([C@]23CCC(=O)N2C[C@@H](COc2ccc(Cl)cc2)O3)cc1
InChIInChI=1S/C20H20ClNO4/c1-24-16-6-2-14(3-7-16)20-11-10-19(23)22(20)12-18(26-20)13-25-17-8-4-15(21)5-9-17/h2-9,18H,10-13H2,1H3/t18-,20+/m0/s1
InChIKeyIVWCPBRJGXYFNI-AZUAARDMSA-N
XLogP3.60
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10833182) is (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is COc1ccc([C@]23CCC(=O)N2C[C@@H](COc2ccc(Cl)cc2)O3)cc1.
What is the InChIKey of (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is IVWCPBRJGXYFNI-AZUAARDMSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-24-16-6-2-14(3-7-16)20-11-10-19(23)22(20)12-18(26-20)13-25-17-8-4-15(21)5-9-17/h2-9,18H,10-13H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 373.84 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(4-methoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10833182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).