methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C14H23NO5 — CID 23651091

IUPACmethyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12[C@@H](C)O[C@H](C(C)(C)C)N1C(=O)C[C@@]2(C)O
InChIInChI=1S/C14H23NO5/c1-8-14(11(17)19-6)13(5,18)7-9(16)15(14)10(20-8)12(2,3)4/h8,10,18H,7H2,1-6H3/t8-,10-,13-,14+/m1/s1
InChIKeyPEANRIJYKSNRDO-NKBRHBOISA-N
MW285.34 g/mol
LogP0.67
Rot. Bonds1

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

methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 23651091) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID23651091
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namemethyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12[C@@H](C)O[C@H](C(C)(C)C)N1C(=O)C[C@@]2(C)O
InChIInChI=1S/C14H23NO5/c1-8-14(11(17)19-6)13(5,18)7-9(16)15(14)10(20-8)12(2,3)4/h8,10,18H,7H2,1-6H3/t8-,10-,13-,14+/m1/s1
InChIKeyPEANRIJYKSNRDO-NKBRHBOISA-N
XLogP0.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[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)-7-(6-bromohex-1-ynyl)-3-tert-butyl-7-hydroxy-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884767
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
(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
methyl (3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 16724816
methyl (3S,6S,7S,7aS)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 58249777
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
(3R,7aR)-3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028029

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 23651091) is methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12[C@@H](C)O[C@H](C(C)(C)C)N1C(=O)C[C@@]2(C)O.
What is the InChIKey of methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is PEANRIJYKSNRDO-NKBRHBOISA-N. The full InChI is InChI=1S/C14H23NO5/c1-8-14(11(17)19-6)13(5,18)7-9(16)15(14)10(20-8)12(2,3)4/h8,10,18H,7H2,1-6H3/t8-,10-,13-,14+/m1/s1.
What are the key properties of methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,7R,7aR)-3-tert-butyl-7-hydroxy-1,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 23651091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).