2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid

C17H27NO6 — CID 147734748

IUPAC2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid
SMILESCCC[C@H]1[C@@H](CC(=O)O)C(=O)N2[C@@H](C(C)(C)C)OC[C@]12C(=O)OC
InChIInChI=1S/C17H27NO6/c1-6-7-11-10(8-12(19)20)13(21)18-14(16(2,3)4)24-9-17(11,18)15(22)23-5/h10-11,14H,6-9H2,1-5H3,(H,19,20)/t10-,11+,14-,17-/m1/s1
InChIKeyGZDBNUXHXPYRIM-KOZDUTSQSA-N
MW341.40 g/mol
LogP1.65
Rot. Bonds5

About 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid

2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid (PubChem CID 147734748) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid
PubChem CID147734748
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid
SMILESCCC[C@H]1[C@@H](CC(=O)O)C(=O)N2[C@@H](C(C)(C)C)OC[C@]12C(=O)OC
InChIInChI=1S/C17H27NO6/c1-6-7-11-10(8-12(19)20)13(21)18-14(16(2,3)4)24-9-17(11,18)15(22)23-5/h10-11,14H,6-9H2,1-5H3,(H,19,20)/t10-,11+,14-,17-/m1/s1
InChIKeyGZDBNUXHXPYRIM-KOZDUTSQSA-N
XLogP1.65
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid with MolForge

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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-hydroxy-7-(6-hydroxyhexyl)-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46884774
methyl (1S,2R,6S,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872226
3-(3-tert.-Butyl-1(3H)-oxo-dihydropyrrolo[1,2-c]oxazol-7a-yl)-3-hydroxy-butyric acid, methyl ester
CID 597850
methyl (3R,7aR)-3-tert-butyl-6-(2-methoxy-2-oxoethyl)-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10758569
tert-butyl (6S,8R)-6-hydroxy-6-(2-methoxy-2-oxoethyl)-5-oxo-1,2,3,7-tetrahydropyrrolizine-8-carboxylate
CID 12176796
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46703272
methyl (1R,2S,6R,9R)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 46704165
methyl (3R,6R,7S,7aR)-7-hydroxy-6-(2-hydroxyethyl)-3,7-dimethyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872152
methyl (3aR,6R,6aS)-6-(hydroxymethyl)-5,6a-dimethyl-2,4-dioxo-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 57872153
methyl (1R,2S,6R,9S)-9-tert-butyl-2-methyl-4,7-dioxo-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxylate
CID 57872191
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-7-methyl-5-oxo-6-propyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 57872195

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid (CID 147734748) is 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid is CCC[C@H]1[C@@H](CC(=O)O)C(=O)N2[C@@H](C(C)(C)C)OC[C@]12C(=O)OC.
What is the InChIKey of 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid?
The InChIKey is GZDBNUXHXPYRIM-KOZDUTSQSA-N. The full InChI is InChI=1S/C17H27NO6/c1-6-7-11-10(8-12(19)20)13(21)18-14(16(2,3)4)24-9-17(11,18)15(22)23-5/h10-11,14H,6-9H2,1-5H3,(H,19,20)/t10-,11+,14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid?
2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid has a molecular weight of 341.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R,7S,7aS)-3-tert-butyl-7a-methoxycarbonyl-5-oxo-7-propyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]acetic acid is sourced from PubChem (CID 147734748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).