(2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

C17H22ClNO3 — CID 10615927

IUPAC(2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)OC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H22ClNO3/c1-16(2,3)21-11-14-10-19-15(20)8-9-17(19,22-14)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyNHCFZTOABRFTOW-WMLDXEAASA-N
MW323.82 g/mol
LogP3.33
Rot. Bonds3

About (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one

(2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10615927) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10615927
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name(2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)(C)OC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1
InChIInChI=1S/C17H22ClNO3/c1-16(2,3)21-11-14-10-19-15(20)8-9-17(19,22-14)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyNHCFZTOABRFTOW-WMLDXEAASA-N
XLogP3.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10615927) is (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)(C)OC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1.
What is the InChIKey of (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is NHCFZTOABRFTOW-WMLDXEAASA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-16(2,3)21-11-14-10-19-15(20)8-9-17(19,22-14)12-4-6-13(18)7-5-12/h4-7,14H,8-11H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 323.82 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7aR)-7a-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxymethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10615927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).