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

C16H18ClNO3 — CID 10686202

IUPAC(2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=CCOC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1
InChIInChI=1S/C16H18ClNO3/c1-2-9-20-11-14-10-18-15(19)7-8-16(18,21-14)12-3-5-13(17)6-4-12/h2-6,14H,1,7-11H2/t14-,16+/m0/s1
InChIKeyYRFYVFGGIGLETA-GOEBONIOSA-N
MW307.78 g/mol
LogP2.72
Rot. Bonds5

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

(2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10686202) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10686202
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC=CCOC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1
InChIInChI=1S/C16H18ClNO3/c1-2-9-20-11-14-10-18-15(19)7-8-16(18,21-14)12-3-5-13(17)6-4-12/h2-6,14H,1,7-11H2/t14-,16+/m0/s1
InChIKeyYRFYVFGGIGLETA-GOEBONIOSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10686202) is (2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is C=CCOC[C@@H]1CN2C(=O)CC[C@]2(c2ccc(Cl)cc2)O1.
What is the InChIKey of (2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is YRFYVFGGIGLETA-GOEBONIOSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-2-9-20-11-14-10-18-15(19)7-8-16(18,21-14)12-3-5-13(17)6-4-12/h2-6,14H,1,7-11H2/t14-,16+/m0/s1.
What are the key properties of (2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one?
(2S,7aR)-7a-(4-chlorophenyl)-2-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 307.78 g/mol, XLogP of 2.72, 5 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-(prop-2-enoxymethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10686202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).