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

C23H34N2O4 — CID 123944490

IUPAC(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC(C)(C)[C@H]1OC[C@]2(C)C(=O)C(C(=O)NCC34CC5CC(CC(C5)C3)C4)C(=O)N12
InChIInChI=1S/C23H34N2O4/c1-21(2,3)20-25-19(28)16(17(26)22(25,4)12-29-20)18(27)24-11-23-8-13-5-14(9-23)7-15(6-13)10-23/h13-16,20H,5-12H2,1-4H3,(H,24,27)/t13?,14?,15?,16?,20-,22-,23?/m1/s1
InChIKeySLROOYLLYWDFFV-PDYAIDOJSA-N
MW402.54 g/mol
LogP2.51
Rot. Bonds3

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

(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 123944490) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID123944490
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESCC(C)(C)[C@H]1OC[C@]2(C)C(=O)C(C(=O)NCC34CC5CC(CC(C5)C3)C4)C(=O)N12
InChIInChI=1S/C23H34N2O4/c1-21(2,3)20-25-19(28)16(17(26)22(25,4)12-29-20)18(27)24-11-23-8-13-5-14(9-23)7-15(6-13)10-23/h13-16,20H,5-12H2,1-4H3,(H,24,27)/t13?,14?,15?,16?,20-,22-,23?/m1/s1
InChIKeySLROOYLLYWDFFV-PDYAIDOJSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(1-adamantyl)-7a-methyl-5,7-dioxo-3-(trifluoromethyl)-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123378985
N-(1-adamantyl)-3-methyl-5,7-dioxo-3-(trifluoromethyl)-1,7a-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide
CID 123472082
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)-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
(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
(3S,7aS)-6-[2-(1-adamantyl)acetyl]-3-tert-butyl-7a-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 124023480

Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of (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) is (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is CC(C)(C)[C@H]1OC[C@]2(C)C(=O)C(C(=O)NCC34CC5CC(CC(C5)C3)C4)C(=O)N12.
What is the InChIKey of (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is SLROOYLLYWDFFV-PDYAIDOJSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-21(2,3)20-25-19(28)16(17(26)22(25,4)12-29-20)18(27)24-11-23-8-13-5-14(9-23)7-15(6-13)10-23/h13-16,20H,5-12H2,1-4H3,(H,24,27)/t13?,14?,15?,16?,20-,22-,23?/m1/s1.
What are the key properties of (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
(3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-N-(1-adamantylmethyl)-3-tert-butyl-7a-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 123944490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).