(3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide

C19H27F3N2O4 — CID 162594379

IUPAC(3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)C3C(=O)N4[C@@H](C(F)(F)F)OC[C@]4(C)C3O)C1C2
InChIInChI=1S/C19H27F3N2O4/c1-17(2)10-5-4-9(11(17)6-10)7-23-14(26)12-13(25)18(3)8-28-16(19(20,21)22)24(18)15(12)27/h9-13,16,25H,4-8H2,1-3H3,(H,23,26)/t9?,10?,11?,12?,13?,16-,18-/m1/s1
InChIKeyMQOGWOIMKNMOLL-VAWBNNTPSA-N
MW404.43 g/mol
LogP1.67
Rot. Bonds3

About (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide

(3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 162594379) has the molecular formula C19H27F3N2O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID162594379
Molecular FormulaC19H27F3N2O4
Molecular Weight404.43 g/mol
Exact Mass404.19
IUPAC Name(3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)C3C(=O)N4[C@@H](C(F)(F)F)OC[C@]4(C)C3O)C1C2
InChIInChI=1S/C19H27F3N2O4/c1-17(2)10-5-4-9(11(17)6-10)7-23-14(26)12-13(25)18(3)8-28-16(19(20,21)22)24(18)15(12)27/h9-13,16,25H,4-8H2,1-3H3,(H,23,26)/t9?,10?,11?,12?,13?,16-,18-/m1/s1
InChIKeyMQOGWOIMKNMOLL-VAWBNNTPSA-N
XLogP1.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 162594379) is (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CC1(C)C2CCC(CNC(=O)C3C(=O)N4[C@@H](C(F)(F)F)OC[C@]4(C)C3O)C1C2.
What is the InChIKey of (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is MQOGWOIMKNMOLL-VAWBNNTPSA-N. The full InChI is InChI=1S/C19H27F3N2O4/c1-17(2)10-5-4-9(11(17)6-10)7-23-14(26)12-13(25)18(3)8-28-16(19(20,21)22)24(18)15(12)27/h9-13,16,25H,4-8H2,1-3H3,(H,23,26)/t9?,10?,11?,12?,13?,16-,18-/m1/s1.
What are the key properties of (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
(3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7-hydroxy-7a-methyl-5-oxo-3-(trifluoromethyl)-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 162594379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).