(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide

C22H34N2O4 — CID 123228359

IUPAC(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)C3C(=O)N4[C@@H](C(C)(C)C)OC[C@]4(C)C3=O)C1C2
InChIInChI=1S/C22H34N2O4/c1-20(2,3)19-24-18(27)15(16(25)22(24,6)11-28-19)17(26)23-10-12-7-8-13-9-14(12)21(13,4)5/h12-15,19H,7-11H2,1-6H3,(H,23,26)/t12?,13?,14?,15?,19-,22-/m1/s1
InChIKeyMDIXHVPNGBBDRG-KFRGEZMESA-N
MW390.52 g/mol
LogP2.36
Rot. Bonds3

About (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide

(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 123228359) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID123228359
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC1(C)C2CCC(CNC(=O)C3C(=O)N4[C@@H](C(C)(C)C)OC[C@]4(C)C3=O)C1C2
InChIInChI=1S/C22H34N2O4/c1-20(2,3)19-24-18(27)15(16(25)22(24,6)11-28-19)17(26)23-10-12-7-8-13-9-14(12)21(13,4)5/h12-15,19H,7-11H2,1-6H3,(H,23,26)/t12?,13?,14?,15?,19-,22-/m1/s1
InChIKeyMDIXHVPNGBBDRG-KFRGEZMESA-N
XLogP2.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide with MolForge

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Related Compounds

N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123365252
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123981377
(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
(3S,7aS)-3-tert-butyl-N-nonyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123259139
N-(1-adamantylmethyl)-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123516043
(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123944490

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 123228359) is (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CC1(C)C2CCC(CNC(=O)C3C(=O)N4[C@@H](C(C)(C)C)OC[C@]4(C)C3=O)C1C2.
What is the InChIKey of (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is MDIXHVPNGBBDRG-KFRGEZMESA-N. The full InChI is InChI=1S/C22H34N2O4/c1-20(2,3)19-24-18(27)15(16(25)22(24,6)11-28-19)17(26)23-10-12-7-8-13-9-14(12)21(13,4)5/h12-15,19H,7-11H2,1-6H3,(H,23,26)/t12?,13?,14?,15?,19-,22-/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
(3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 390.52 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 123228359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).