(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H25ClFN3O2 — CID 25479964

IUPAC(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2N1CCN1CCCCC1
InChIInChI=1S/C19H25ClFN3O2/c20-15-5-4-6-16(21)14(15)11-23-12-17-18(13-23)26-19(25)24(17)10-9-22-7-2-1-3-8-22/h4-6,17-18H,1-3,7-13H2/t17-,18+/m0/s1
InChIKeyANCGFPBLWXHZGE-ZWKOTPCHSA-N
MW381.88 g/mol
LogP2.97
Rot. Bonds5

About (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 25479964) has the molecular formula C19H25ClFN3O2 and a molecular weight of 381.88 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID25479964
Molecular FormulaC19H25ClFN3O2
Molecular Weight381.88 g/mol
Exact Mass381.16
IUPAC Name(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESO=C1O[C@@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2N1CCN1CCCCC1
InChIInChI=1S/C19H25ClFN3O2/c20-15-5-4-6-16(21)14(15)11-23-12-17-18(13-23)26-19(25)24(17)10-9-22-7-2-1-3-8-22/h4-6,17-18H,1-3,7-13H2/t17-,18+/m0/s1
InChIKeyANCGFPBLWXHZGE-ZWKOTPCHSA-N
XLogP2.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 25479964) is (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is O=C1O[C@@H]2CN(Cc3c(F)cccc3Cl)C[C@@H]2N1CCN1CCCCC1.
What is the InChIKey of (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is ANCGFPBLWXHZGE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25ClFN3O2/c20-15-5-4-6-16(21)14(15)11-23-12-17-18(13-23)26-19(25)24(17)10-9-22-7-2-1-3-8-22/h4-6,17-18H,1-3,7-13H2/t17-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 381.88 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-chloro-6-fluorophenyl)methyl]-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 25479964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).