methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C13H21NO5 — CID 135029445

IUPACmethyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](O)CC(=O)N1[C@@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H21NO5/c1-7-13(11(17)18-5)8(15)6-9(16)14(13)10(19-7)12(2,3)4/h7-8,10,15H,6H2,1-5H3/t7-,8+,10-,13-/m1/s1
InChIKeyUEQYGQMIJYQRGC-DHWQRIIYSA-N
MW271.31 g/mol
LogP0.28
Rot. Bonds1

About methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 135029445) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID135029445
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](O)CC(=O)N1[C@@H](C(C)(C)C)O[C@@H]2C
InChIInChI=1S/C13H21NO5/c1-7-13(11(17)18-5)8(15)6-9(16)14(13)10(19-7)12(2,3)4/h7-8,10,15H,6H2,1-5H3/t7-,8+,10-,13-/m1/s1
InChIKeyUEQYGQMIJYQRGC-DHWQRIIYSA-N
XLogP0.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,7aS)-3-tert-butyl-7a-(1-hydroxycyclohexyl)-6,7-dihydro-3H-pyrrolo[1,2-c][1,3]oxazole-1,5-dione
CID 44427035
methyl (3R,7S,7aR)-3-tert-butyl-7-dec-1-ynyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884693
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhex-1-ynyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884729
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
(3S,6R,7aR)-3-tert-butyl-7a-methoxycarbonyl-6-methyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylic acid
CID 11833469
ethyl (2S,8S)-2-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 140761471
methyl (1R,3R,6S,7R,7aR)-3-tert-butyl-7-hydroxy-1,6,7-trimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 23651092
(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029737
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-7-(methoxymethyl)-1-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 168339364

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 135029445) is methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@@]12[C@@H](O)CC(=O)N1[C@@H](C(C)(C)C)O[C@@H]2C.
What is the InChIKey of methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is UEQYGQMIJYQRGC-DHWQRIIYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-7-13(11(17)18-5)8(15)6-9(16)14(13)10(19-7)12(2,3)4/h7-8,10,15H,6H2,1-5H3/t7-,8+,10-,13-/m1/s1.
What are the key properties of methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 271.31 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,7S,7aS)-3-tert-butyl-7-hydroxy-1-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 135029445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).