(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide

C12H18N2O4 — CID 123983154

IUPAC(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESC[C@H]1O[C@H](C(C)(C)C)N2C(=O)C(C(N)=O)C(=O)[C@@H]12
InChIInChI=1S/C12H18N2O4/c1-5-7-8(15)6(9(13)16)10(17)14(7)11(18-5)12(2,3)4/h5-7,11H,1-4H3,(H2,13,16)/t5-,6?,7-,11-/m1/s1
InChIKeyKARAJOBKCBSFQD-MRYPEJKBSA-N
MW254.29 g/mol
LogP-0.34
Rot. Bonds1

About (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide

(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (PubChem CID 123983154) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.

Molecular Properties

Compound Name(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
PubChem CID123983154
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide
SMILESC[C@H]1O[C@H](C(C)(C)C)N2C(=O)C(C(N)=O)C(=O)[C@@H]12
InChIInChI=1S/C12H18N2O4/c1-5-7-8(15)6(9(13)16)10(17)14(7)11(18-5)12(2,3)4/h5-7,11H,1-4H3,(H2,13,16)/t5-,6?,7-,11-/m1/s1
InChIKeyKARAJOBKCBSFQD-MRYPEJKBSA-N
XLogP-0.34
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.34
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

(1R,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 23651090
(1S,3R,7aR)-3-tert-butyl-1-methyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135030081
(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
(3R,7aR)-3-tert-butyl-6-ethyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 123889464

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The IUPAC name of (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide (CID 123983154) is (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide.
What is the SMILES notation for (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The canonical SMILES for (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is C[C@H]1O[C@H](C(C)(C)C)N2C(=O)C(C(N)=O)C(=O)[C@@H]12.
What is the InChIKey of (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
The InChIKey is KARAJOBKCBSFQD-MRYPEJKBSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-7-8(15)6(9(13)16)10(17)14(7)11(18-5)12(2,3)4/h5-7,11H,1-4H3,(H2,13,16)/t5-,6?,7-,11-/m1/s1.
What are the key properties of (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide?
(1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide has a molecular weight of 254.29 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7aR)-3-tert-butyl-1-methyl-5,7-dioxo-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxamide is sourced from PubChem (CID 123983154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).