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

C16H26N2O7 — CID 139193482

IUPACmethyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H](C(=O)N(C)OC)[C@@H]2OC
InChIInChI=1S/C16H26N2O7/c1-15(2,3)13-18-12(20)9(11(19)17(4)24-7)10(22-5)16(18,8-25-13)14(21)23-6/h9-10,13H,8H2,1-7H3/t9-,10+,13-,16-/m1/s1
InChIKeyNHQMKCOVEZBTPH-HMVGFALLSA-N
MW358.39 g/mol
LogP-0.21
Rot. Bonds4

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

methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 139193482) has the molecular formula C16H26N2O7 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID139193482
Molecular FormulaC16H26N2O7
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Namemethyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H](C(=O)N(C)OC)[C@@H]2OC
InChIInChI=1S/C16H26N2O7/c1-15(2,3)13-18-12(20)9(11(19)17(4)24-7)10(22-5)16(18,8-25-13)14(21)23-6/h9-10,13H,8H2,1-7H3/t9-,10+,13-,16-/m1/s1
InChIKeyNHQMKCOVEZBTPH-HMVGFALLSA-N
XLogP-0.21
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-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

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
6-O-ethyl 7a-O-methyl (3S,6R,7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,7a-dicarboxylate
CID 10969020
(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
methyl (3R,7aR)-3-tert-butyl-6-methyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11346231
methyl (3R,7S,7aR)-7-acetyloxy-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11033885
methyl (3S,7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11032890
methyl (3S,6R,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11780096
methyl (7aR)-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026292
methyl (6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026657
methyl (6R,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70026755
methyl (7aR)-3-tert-butyl-6,6-dimethyl-5-oxo-3,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 70131816

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 139193482) is methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)[C@@H](C(=O)N(C)OC)[C@@H]2OC.
What is the InChIKey of methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is NHQMKCOVEZBTPH-HMVGFALLSA-N. The full InChI is InChI=1S/C16H26N2O7/c1-15(2,3)13-18-12(20)9(11(19)17(4)24-7)10(22-5)16(18,8-25-13)14(21)23-6/h9-10,13H,8H2,1-7H3/t9-,10+,13-,16-/m1/s1.
What are the key properties of methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 358.39 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7S,7aR)-3-tert-butyl-7-methoxy-6-[methoxy(methyl)carbamoyl]-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 139193482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).